N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide

C19H21ClN4O3 — CID 86921350

IUPACN-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
SMILESNC(=O)NC(Cc1ccccc1)C(=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O3/c20-15-8-6-14(7-9-15)17(25)22-10-11-23-18(26)16(24-19(21)27)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,22,25)(H,23,26)(H3,21,24,27)
InChIKeyXUUCRBKIJRFVDL-UHFFFAOYSA-N
MW388.86 g/mol
LogP1.47
Rot. Bonds8

About N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide

N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide (PubChem CID 86921350) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
PubChem CID86921350
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC NameN-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
SMILESNC(=O)NC(Cc1ccccc1)C(=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O3/c20-15-8-6-14(7-9-15)17(25)22-10-11-23-18(26)16(24-19(21)27)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,22,25)(H,23,26)(H3,21,24,27)
InChIKeyXUUCRBKIJRFVDL-UHFFFAOYSA-N
XLogP1.47
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
[1-[2-[4-[(4-chlorophenoxy)methyl]benzoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 24637062
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
4-chloro-N-[1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]benzamide
CID 4882562
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 90940256
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303
N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
CID 20769584
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide (CID 86921350) is N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide is NC(=O)NC(Cc1ccccc1)C(=O)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide?
The InChIKey is XUUCRBKIJRFVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-15-8-6-14(7-9-15)17(25)22-10-11-23-18(26)16(24-19(21)27)12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,22,25)(H,23,26)(H3,21,24,27).
What are the key properties of N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide?
N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide has a molecular weight of 388.86 g/mol, XLogP of 1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 86921350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).