N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide

C30H45N3O3S — CID 67863955

IUPACN-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide
SMILESCCCCCCCCCCOc1ccc(NC(=O)Nc2cc(C(=O)NCCCC)ccc2SCC)cc1
InChIInChI=1S/C30H45N3O3S/c1-4-7-9-10-11-12-13-14-22-36-26-18-16-25(17-19-26)32-30(35)33-27-23-24(15-20-28(27)37-6-3)29(34)31-21-8-5-2/h15-20,23H,4-14,21-22H2,1-3H3,(H,31,34)(H2,32,33,35)
InChIKeyJHVLKIDVXRUCAJ-UHFFFAOYSA-N
MW527.78 g/mol
LogP8.49
Rot. Bonds18

About N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide

N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide (PubChem CID 67863955) has the molecular formula C30H45N3O3S and a molecular weight of 527.78 g/mol. Its IUPAC name is N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide
PubChem CID67863955
Molecular FormulaC30H45N3O3S
Molecular Weight527.78 g/mol
Exact Mass527.32
IUPAC NameN-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide
SMILESCCCCCCCCCCOc1ccc(NC(=O)Nc2cc(C(=O)NCCCC)ccc2SCC)cc1
InChIInChI=1S/C30H45N3O3S/c1-4-7-9-10-11-12-13-14-22-36-26-18-16-25(17-19-26)32-30(35)33-27-23-24(15-20-28(27)37-6-3)29(34)31-21-8-5-2/h15-20,23H,4-14,21-22H2,1-3H3,(H,31,34)(H2,32,33,35)
InChIKeyJHVLKIDVXRUCAJ-UHFFFAOYSA-N
XLogP8.49
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide
CID 19813906
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide
CID 54567207
N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
CID 17196990
4-butoxy-N-hexadecylbenzamide
CID 4936106
3-[(4-decoxybenzoyl)amino]-4-methoxy-N-pentylbenzamide
CID 19813861
N-(2-methoxyethyl)-4-[(4-pentoxybenzoyl)amino]benzamide
CID 17218273
N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide
CID 67863129
N-butyl-4-propoxybenzamide
CID 17142951
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
3-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17222708
4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
CID 54835385

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide?
The IUPAC name of N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide (CID 67863955) is N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide.
What is the SMILES notation for N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide?
The canonical SMILES for N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide is CCCCCCCCCCOc1ccc(NC(=O)Nc2cc(C(=O)NCCCC)ccc2SCC)cc1.
What is the InChIKey of N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide?
The InChIKey is JHVLKIDVXRUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3S/c1-4-7-9-10-11-12-13-14-22-36-26-18-16-25(17-19-26)32-30(35)33-27-23-24(15-20-28(27)37-6-3)29(34)31-21-8-5-2/h15-20,23H,4-14,21-22H2,1-3H3,(H,31,34)(H2,32,33,35).
What are the key properties of N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide?
N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide has a molecular weight of 527.78 g/mol, XLogP of 8.49, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide is sourced from PubChem (CID 67863955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).