[4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate

C29H32N2O5 — CID 139499724

IUPAC[4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate
SMILESCOc1ccc(C(=O)c2ccc(OC=O)c(N(C)C(=O)NCCCCCCc3ccccc3)c2)cc1
InChIInChI=1S/C29H32N2O5/c1-31(29(34)30-19-9-4-3-6-10-22-11-7-5-8-12-22)26-20-24(15-18-27(26)36-21-32)28(33)23-13-16-25(35-2)17-14-23/h5,7-8,11-18,20-21H,3-4,6,9-10,19H2,1-2H3,(H,30,34)
InChIKeyUNUFQEMJYOXWOC-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.41
Rot. Bonds13

About [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate

[4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate (PubChem CID 139499724) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate.

Molecular Properties

Compound Name[4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate
PubChem CID139499724
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate
SMILESCOc1ccc(C(=O)c2ccc(OC=O)c(N(C)C(=O)NCCCCCCc3ccccc3)c2)cc1
InChIInChI=1S/C29H32N2O5/c1-31(29(34)30-19-9-4-3-6-10-22-11-7-5-8-12-22)26-20-24(15-18-27(26)36-21-32)28(33)23-13-16-25(35-2)17-14-23/h5,7-8,11-18,20-21H,3-4,6,9-10,19H2,1-2H3,(H,30,34)
InChIKeyUNUFQEMJYOXWOC-UHFFFAOYSA-N
XLogP5.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate
CID 144959452
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
(E)-1-(4-methoxyphenyl)-9-phenylnon-2-en-1-one
CID 10734633
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
4-hydroxy-3-methoxy-N-(4-phenylbutyl)benzamide
CID 23652768
2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butyl]acetamide
CID 110288813
1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one
CID 159204778
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-4-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 10629682
(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
CID 19883668
6-(3-methoxyphenyl)-1-(4-methoxyphenyl)hexan-1-one
CID 164679633
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate?
The IUPAC name of [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate (CID 139499724) is [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate.
What is the SMILES notation for [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate?
The canonical SMILES for [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate is COc1ccc(C(=O)c2ccc(OC=O)c(N(C)C(=O)NCCCCCCc3ccccc3)c2)cc1.
What is the InChIKey of [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate?
The InChIKey is UNUFQEMJYOXWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-31(29(34)30-19-9-4-3-6-10-22-11-7-5-8-12-22)26-20-24(15-18-27(26)36-21-32)28(33)23-13-16-25(35-2)17-14-23/h5,7-8,11-18,20-21H,3-4,6,9-10,19H2,1-2H3,(H,30,34).
What are the key properties of [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate?
[4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate has a molecular weight of 488.58 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate is sourced from PubChem (CID 139499724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).