N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide

C27H31N3O3 — CID 4273058

IUPACN-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C27H31N3O3/c1-4-5-17-33-23-14-11-21(12-15-23)26(31)29-22-13-16-25(30(2)3)24(18-22)27(32)28-19-20-9-7-6-8-10-20/h6-16,18H,4-5,17,19H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyOFZFUTMGXUSXCX-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.11
Rot. Bonds10

About N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide

N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide (PubChem CID 4273058) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide
PubChem CID4273058
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C27H31N3O3/c1-4-5-17-33-23-14-11-21(12-15-23)26(31)29-22-13-16-25(30(2)3)24(18-22)27(32)28-19-20-9-7-6-8-10-20/h6-16,18H,4-5,17,19H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyOFZFUTMGXUSXCX-UHFFFAOYSA-N
XLogP5.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide
CID 5177723
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
N-benzyl-4-[(4-propoxybenzoyl)amino]benzamide
CID 28639944
N-benzyl-3-[(4-hexoxybenzoyl)amino]benzamide
CID 28638882
2-(dimethylamino)-5-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 4638056
N-benzyl-2-(dimethylamino)-5-(ethylcarbamoylamino)benzamide
CID 771458
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
1-N-benzyl-4-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109046738
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
N-benzyl-3-[[4-(2-ethoxyethoxy)benzoyl]amino]benzamide
CID 28638954
ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
CID 5240482

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide?
The IUPAC name of N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide (CID 4273058) is N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide.
What is the SMILES notation for N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide?
The canonical SMILES for N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide is CCCCOc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide?
The InChIKey is OFZFUTMGXUSXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-5-17-33-23-14-11-21(12-15-23)26(31)29-22-13-16-25(30(2)3)24(18-22)27(32)28-19-20-9-7-6-8-10-20/h6-16,18H,4-5,17,19H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide?
N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide has a molecular weight of 445.56 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide is sourced from PubChem (CID 4273058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).