3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide

C28H41N3O3S — CID 19813916

IUPAC3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide
SMILESCCCCCCCCCCNc1ccc(C(=O)Nc2cc(C(=O)NCCSC)ccc2OC)cc1
InChIInChI=1S/C28H41N3O3S/c1-4-5-6-7-8-9-10-11-18-29-24-15-12-22(13-16-24)28(33)31-25-21-23(14-17-26(25)34-2)27(32)30-19-20-35-3/h12-17,21,29H,4-11,18-20H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyMZWDTNUNKXARGK-UHFFFAOYSA-N
MW499.72 g/mol
LogP6.59
Rot. Bonds17

About 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide

3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide (PubChem CID 19813916) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide
PubChem CID19813916
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Name3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide
SMILESCCCCCCCCCCNc1ccc(C(=O)Nc2cc(C(=O)NCCSC)ccc2OC)cc1
InChIInChI=1S/C28H41N3O3S/c1-4-5-6-7-8-9-10-11-18-29-24-15-12-22(13-16-24)28(33)31-25-21-23(14-17-26(25)34-2)27(32)30-19-20-35-3/h12-17,21,29H,4-11,18-20H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyMZWDTNUNKXARGK-UHFFFAOYSA-N
XLogP6.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-decoxybenzoyl)amino]-4-methoxy-N-pentylbenzamide
CID 19813861
4-N-(3,4-dimethoxyphenyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048755
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
3-acetamido-4-methoxy-N-propylbenzamide
CID 110764204
N-ethyl-4-(hexylamino)benzamide
CID 43728484
N-(2,5-dimethoxyphenyl)-5-(pentylamino)pyridine-3-carboxamide
CID 109240183
3-[(4-decoxybenzoyl)amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 54418629
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
N-pentyl-4-(propylamino)benzamide
CID 62185567
3-iodo-4-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218730
4-(ethylamino)-N-(2-methoxy-5-methylphenyl)benzamide
CID 62171726
N-(5-chloro-2-methoxyphenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195860

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide (CID 19813916) is 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide is CCCCCCCCCCNc1ccc(C(=O)Nc2cc(C(=O)NCCSC)ccc2OC)cc1.
What is the InChIKey of 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is MZWDTNUNKXARGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-4-5-6-7-8-9-10-11-18-29-24-15-12-22(13-16-24)28(33)31-25-21-23(14-17-26(25)34-2)27(32)30-19-20-35-3/h12-17,21,29H,4-11,18-20H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide?
3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 499.72 g/mol, XLogP of 6.59, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(decylamino)benzoyl]amino]-4-methoxy-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 19813916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).