N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine

C62H76N10O2 — CID 143673726

About N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine

N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine (PubChem CID 143673726) has the molecular formula C62H76N10O2 and a molecular weight of 993.36 g/mol. Its IUPAC name is N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine
• PubChem CID: 143673726
• Molecular Formula: C62H76N10O2
• Molecular Weight: 993.36 g/mol
• Exact Mass: 992.62
• IUPAC Name: N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine
• SMILES: CCCN(C)CCC.CCN(CC)CCCc1ccc2cc1COC/C=C/CCn1ccc3ccc(cc31)-c1ccnc(n1)N2.Cc1ccc2cc1COC/C=C\Cn1ccc3ccc(cc31)-c1ccnc(n1)N2
• InChI: InChI=1S/C31H37N5O.C24H22N4O.C7H17N/c1-3-35(4-2)17-8-9-24-12-13-28-21-27(24)23-37-20-7-5-6-18-36-19-15-25-10-11-26(22-30(25)36)29-14-16-32-31(33-28)34-29;1-17-4-7-21-14-20(17)16-29-13-3-2-11-28-12-9-18-5-6-19(15-23(18)28)22-8-10-25-24(26-21)27-22;1-4-6-8(3)7-5-2/h5,7,10-16,19,21-22H,3-4,6,8-9,17-18,20,23H2,1-2H3,(H,32,33,34);2-10,12,14-15H,11,13,16H2,1H3,(H,25,26,27);4-7H2,1-3H3/b7-5+;3-2-
• InChIKey: IIYGLNJNNIQBTM-JXALRJSCSA-N
• XLogP: 13.57
• TPSA: 110.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.36
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine?

The IUPAC name of N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine (CID 143673726) is N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine.

What is the SMILES notation for N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine?

The canonical SMILES for N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine is CCCN(C)CCC.CCN(CC)CCCc1ccc2cc1COC/C=C/CCn1ccc3ccc(cc31)-c1ccnc(n1)N2.Cc1ccc2cc1COC/C=C\Cn1ccc3ccc(cc31)-c1ccnc(n1)N2.

What is the InChIKey of N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine?

The InChIKey is IIYGLNJNNIQBTM-JXALRJSCSA-N. The full InChI is InChI=1S/C31H37N5O.C24H22N4O.C7H17N/c1-3-35(4-2)17-8-9-24-12-13-28-21-27(24)23-37-20-7-5-6-18-36-19-15-25-10-11-26(22-30(25)36)29-14-16-32-31(33-28)34-29;1-17-4-7-21-14-20(17)16-29-13-3-2-11-28-12-9-18-5-6-19(15-23(18)28)22-8-10-25-24(26-21)27-22;1-4-6-8(3)7-5-2/h5,7,10-16,19,21-22H,3-4,6,8-9,17-18,20,23H2,1-2H3,(H,32,33,34);2-10,12,14-15H,11,13,16H2,1H3,(H,25,26,27);4-7H2,1-3H3/b7-5+;3-2-;.

What are the key properties of N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine?

N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine has a molecular weight of 993.36 g/mol, XLogP of 13.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[(16E)-14-oxa-5,7,20,29-tetrazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8(28),9,11,16,21,23(27),24-undecaen-11-yl]propan-1-amine;(16Z)-11-methyl-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 143673726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).