14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C31H29N2OP — CID 132563728

IUPAC14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCCN(CC)p1oc2ccc3ccccc3c2c2c3ccccc3ccc2n1Cc1ccccc1
InChIInChI=1S/C31H29N2OP/c1-3-32(4-2)35-33(22-23-12-6-5-7-13-23)28-20-18-24-14-8-10-16-26(24)30(28)31-27-17-11-9-15-25(27)19-21-29(31)34-35/h5-21H,3-4,22H2,1-2H3
InChIKeyCCMZWJQWFJVWHZ-UHFFFAOYSA-N
MW476.56 g/mol
LogP8.83
Rot. Bonds5

About 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 132563728) has the molecular formula C31H29N2OP and a molecular weight of 476.56 g/mol. Its IUPAC name is 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

Compound Name14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
PubChem CID132563728
Molecular FormulaC31H29N2OP
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCCN(CC)p1oc2ccc3ccccc3c2c2c3ccccc3ccc2n1Cc1ccccc1
InChIInChI=1S/C31H29N2OP/c1-3-32(4-2)35-33(22-23-12-6-5-7-13-23)28-20-18-24-14-8-10-16-26(24)30(28)31-27-17-11-9-15-25(27)19-21-29(31)34-35/h5-21H,3-4,22H2,1-2H3
InChIKeyCCMZWJQWFJVWHZ-UHFFFAOYSA-N
XLogP8.83
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The IUPAC name of 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 132563728) is 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.
What is the SMILES notation for 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The canonical SMILES for 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is CCN(CC)p1oc2ccc3ccccc3c2c2c3ccccc3ccc2n1Cc1ccccc1.
What is the InChIKey of 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The InChIKey is CCMZWJQWFJVWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2OP/c1-3-32(4-2)35-33(22-23-12-6-5-7-13-23)28-20-18-24-14-8-10-16-26(24)30(28)31-27-17-11-9-15-25(27)19-21-29(31)34-35/h5-21H,3-4,22H2,1-2H3.
What are the key properties of 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 476.56 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-N,N-diethyl-12-oxa-14-aza-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 132563728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).