N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide

C20H21Cl2N3O3 — CID 38993001

IUPACN-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide
SMILESC[C@@H](CC(=O)NCCNC(=O)c1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C20H21Cl2N3O3/c1-13(25-20(28)14-5-3-2-4-6-14)11-18(26)23-9-10-24-19(27)15-7-8-16(21)17(22)12-15/h2-8,12-13H,9-11H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t13-/m0/s1
InChIKeyCSSUJVQWZIAMSX-ZDUSSCGKSA-N
MW422.31 g/mol
LogP3.05
Rot. Bonds8

About N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide

N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide (PubChem CID 38993001) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide
PubChem CID38993001
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC NameN-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide
SMILESC[C@@H](CC(=O)NCCNC(=O)c1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C20H21Cl2N3O3/c1-13(25-20(28)14-5-3-2-4-6-14)11-18(26)23-9-10-24-19(27)15-7-8-16(21)17(22)12-15/h2-8,12-13H,9-11H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t13-/m0/s1
InChIKeyCSSUJVQWZIAMSX-ZDUSSCGKSA-N
XLogP3.05
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-benzamidobutanoylamino)propanoate
CID 134049234
3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
N-[(2S)-4-oxo-4-(3-phenoxypropylamino)butan-2-yl]benzamide
CID 92844284
methyl 4-(3-benzamidobutanoylamino)butanoate
CID 46419094
3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide
CID 108570669
3-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119220692
3,4-dichloro-N-[2-[[2-(4-methylphenyl)acetyl]amino]ethyl]benzamide
CID 38993458
3,4-dichloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593713
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
3,4-dichloro-N-[2-[(3-fluorobenzoyl)amino]ethyl]benzamide
CID 34819338

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide (CID 38993001) is N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide is C[C@@H](CC(=O)NCCNC(=O)c1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide?
The InChIKey is CSSUJVQWZIAMSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-13(25-20(28)14-5-3-2-4-6-14)11-18(26)23-9-10-24-19(27)15-7-8-16(21)17(22)12-15/h2-8,12-13H,9-11H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t13-/m0/s1.
What are the key properties of N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide?
N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide has a molecular weight of 422.31 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-3-benzamidobutanoyl]amino]ethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 38993001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).