4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide

C36H40N2O4 — CID 4190773

IUPAC4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OCCCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C36H40N2O4/c1-5-7-21-41-31-15-9-27(10-16-31)35(39)37-33-19-13-29(23-25(33)3)30-14-20-34(26(4)24-30)38-36(40)28-11-17-32(18-12-28)42-22-8-6-2/h9-20,23-24H,5-8,21-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyAMHDYJPBWHJHEV-UHFFFAOYSA-N
MW564.73 g/mol
LogP8.83
Rot. Bonds13

About 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide

4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide (PubChem CID 4190773) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
PubChem CID4190773
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Name4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OCCCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C36H40N2O4/c1-5-7-21-41-31-15-9-27(10-16-31)35(39)37-33-19-13-29(23-25(33)3)30-14-20-34(26(4)24-30)38-36(40)28-11-17-32(18-12-28)42-22-8-6-2/h9-20,23-24H,5-8,21-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyAMHDYJPBWHJHEV-UHFFFAOYSA-N
XLogP8.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
4-hexoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 19170785
4-butoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3890519
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
N-(4-benzamido-3-methylphenyl)-4-propoxybenzamide
CID 2288044
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
4-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 1350175
4-butoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4936163
4-pentoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 4935004
4-butoxy-N-(5-chloro-2-methyl-4-nitrophenyl)benzamide
CID 17102214

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide?
The IUPAC name of 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide (CID 4190773) is 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OCCCC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide?
The InChIKey is AMHDYJPBWHJHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-5-7-21-41-31-15-9-27(10-16-31)35(39)37-33-19-13-29(23-25(33)3)30-14-20-34(26(4)24-30)38-36(40)28-11-17-32(18-12-28)42-22-8-6-2/h9-20,23-24H,5-8,21-22H2,1-4H3,(H,37,39)(H,38,40).
What are the key properties of 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide?
4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide has a molecular weight of 564.73 g/mol, XLogP of 8.83, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 4190773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).