benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate

C30H35NO4 — CID 151453047

IUPACbenzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate
SMILESCCCCC(CCCc1ccccc1)C(=O)N(OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H35NO4/c1-2-3-21-28(22-13-20-25-14-7-4-8-15-25)29(32)31(35-24-27-18-11-6-12-19-27)30(33)34-23-26-16-9-5-10-17-26/h4-12,14-19,28H,2-3,13,20-24H2,1H3
InChIKeyPGWRITFIZNPILR-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.11
Rot. Bonds13

About benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate

benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate (PubChem CID 151453047) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate
PubChem CID151453047
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Namebenzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate
SMILESCCCCC(CCCc1ccccc1)C(=O)N(OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H35NO4/c1-2-3-21-28(22-13-20-25-14-7-4-8-15-25)29(32)31(35-24-27-18-11-6-12-19-27)30(33)34-23-26-16-9-5-10-17-26/h4-12,14-19,28H,2-3,13,20-24H2,1H3
InChIKeyPGWRITFIZNPILR-UHFFFAOYSA-N
XLogP7.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-butylhexanoate
CID 175287311
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
formaldehyde;2-[[methyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 142022056
benzyl 2-decyldodecanoate
CID 129279401
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
benzyl 2-propyldecanoate
CID 175305414
4-phenylbutyl 2-butyloctanoate
CID 129279338
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
3-phenylpropyl 2-heptylundecanoate
CID 129279131

Frequently Asked Questions

What is the IUPAC name of benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate?
The IUPAC name of benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate (CID 151453047) is benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate.
What is the SMILES notation for benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate?
The canonical SMILES for benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate is CCCCC(CCCc1ccccc1)C(=O)N(OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate?
The InChIKey is PGWRITFIZNPILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-2-3-21-28(22-13-20-25-14-7-4-8-15-25)29(32)31(35-24-27-18-11-6-12-19-27)30(33)34-23-26-16-9-5-10-17-26/h4-12,14-19,28H,2-3,13,20-24H2,1H3.
What are the key properties of benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate?
benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate has a molecular weight of 473.61 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate is sourced from PubChem (CID 151453047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).