N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide

C23H29ClN2O3S — CID 55749186

IUPACN-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCCCCOc1cccc(CNC(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C23H29ClN2O3S/c1-3-4-13-29-18-9-7-8-17(15-18)16-25-23(28)21(12-14-30-2)26-22(27)19-10-5-6-11-20(19)24/h5-11,15,21H,3-4,12-14,16H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyIGNCMMBLVNBWPX-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.69
Rot. Bonds12

About N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 55749186) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
PubChem CID55749186
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC NameN-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCCCCOc1cccc(CNC(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C23H29ClN2O3S/c1-3-4-13-29-18-9-7-8-17(15-18)16-25-23(28)21(12-14-30-2)26-22(27)19-10-5-6-11-20(19)24/h5-11,15,21H,3-4,12-14,16H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyIGNCMMBLVNBWPX-UHFFFAOYSA-N
XLogP4.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.69
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

2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide
CID 46447705
2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43035426
2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55654046
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
2-chloro-N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 120653175
2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 2400618

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 55749186) is N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide is CCCCOc1cccc(CNC(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The InChIKey is IGNCMMBLVNBWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-3-4-13-29-18-9-7-8-17(15-18)16-25-23(28)21(12-14-30-2)26-22(27)19-10-5-6-11-20(19)24/h5-11,15,21H,3-4,12-14,16H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 449.02 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 55749186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).