benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate

C29H33NO3 — CID 70968699

IUPACbenzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate
SMILESCO/C=C/C(CCC(C)N(Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO3/c1-24(18-19-28(20-21-32-2)27-16-10-5-11-17-27)30(22-25-12-6-3-7-13-25)29(31)33-23-26-14-8-4-9-15-26/h3-17,20-21,24,28H,18-19,22-23H2,1-2H3/b21-20+
InChIKeyBDQMIAFESWQFPI-QZQOTICOSA-N
MW443.59 g/mol
LogP6.94
Rot. Bonds11

About benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate

benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate (PubChem CID 70968699) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate
PubChem CID70968699
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Namebenzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate
SMILESCO/C=C/C(CCC(C)N(Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H33NO3/c1-24(18-19-28(20-21-32-2)27-16-10-5-11-17-27)30(22-25-12-6-3-7-13-25)29(31)33-23-26-14-8-4-9-15-26/h3-17,20-21,24,28H,18-19,22-23H2,1-2H3/b21-20+
InChIKeyBDQMIAFESWQFPI-QZQOTICOSA-N
XLogP6.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
CID 89147971
benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 10741394
methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
CID 69154974
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
2-hydroxyethyl N-benzyl-N-butan-2-ylcarbamate
CID 79345421
benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
CID 10869586
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate (CID 70968699) is benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate is CO/C=C/C(CCC(C)N(Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate?
The InChIKey is BDQMIAFESWQFPI-QZQOTICOSA-N. The full InChI is InChI=1S/C29H33NO3/c1-24(18-19-28(20-21-32-2)27-16-10-5-11-17-27)30(22-25-12-6-3-7-13-25)29(31)33-23-26-14-8-4-9-15-26/h3-17,20-21,24,28H,18-19,22-23H2,1-2H3/b21-20+.
What are the key properties of benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate?
benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(E)-7-methoxy-5-phenylhept-6-en-2-yl]carbamate is sourced from PubChem (CID 70968699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).