N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide

C30H39N3O2 — CID 58313465

IUPACN,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIInChI=1S/C30H39N3O2/c1-5-19-32-25-15-17-27-26(32)16-18-28(25)33(27)29(23-9-8-10-24(20-23)35-4)21-11-13-22(14-12-21)30(34)31(6-2)7-3/h5,8-14,20,25-29H,1,6-7,15-19H2,2-4H3
InChIKeyKQEYTZSMSGHBQI-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.13
Rot. Bonds9

About N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide

N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide (PubChem CID 58313465) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
PubChem CID58313465
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC NameN,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIInChI=1S/C30H39N3O2/c1-5-19-32-25-15-17-27-26(32)16-18-28(25)33(27)29(23-9-8-10-24(20-23)35-4)21-11-13-22(14-12-21)30(34)31(6-2)7-3/h5,8-14,20,25-29H,1,6-7,15-19H2,2-4H3
InChIKeyKQEYTZSMSGHBQI-UHFFFAOYSA-N
XLogP5.13
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide (CID 58313465) is N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide is C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1.
What is the InChIKey of N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The InChIKey is KQEYTZSMSGHBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-5-19-32-25-15-17-27-26(32)16-18-28(25)33(27)29(23-9-8-10-24(20-23)35-4)21-11-13-22(14-12-21)30(34)31(6-2)7-3/h5,8-14,20,25-29H,1,6-7,15-19H2,2-4H3.
What are the key properties of N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide has a molecular weight of 473.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide is sourced from PubChem (CID 58313465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).