3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide

C18H19ClN4O4 — CID 154786229

IUPAC3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide
SMILESCC(CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC(C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4O4/c1-11(21-17(18(20)25)12-2-4-13(19)5-3-12)10-16(24)22-14-6-8-15(9-7-14)23(26)27/h2-9,11,17,21H,10H2,1H3,(H2,20,25)(H,22,24)
InChIKeyHLEWKZUKIACYCQ-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.78
Rot. Bonds8

About 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide

3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide (PubChem CID 154786229) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide
PubChem CID154786229
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Name3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide
SMILESCC(CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC(C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4O4/c1-11(21-17(18(20)25)12-2-4-13(19)5-3-12)10-16(24)22-14-6-8-15(9-7-14)23(26)27/h2-9,11,17,21H,10H2,1H3,(H2,20,25)(H,22,24)
InChIKeyHLEWKZUKIACYCQ-UHFFFAOYSA-N
XLogP2.78
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 3874172
3-chloro-N-(4-chlorophenyl)butanamide
CID 10681053
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
3-(4-chlorophenyl)sulfonyl-N-(4-nitrophenyl)propanamide
CID 7254314
(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102187553
(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid
CID 122038999
(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
CID 7408380
[(Z)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5406979
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215
2-methyl-N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 1295054
N-(4-chlorophenyl)-2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9417356

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide?
The IUPAC name of 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide (CID 154786229) is 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide is CC(CC(=O)Nc1ccc([N+](=O)[O-])cc1)NC(C(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide?
The InChIKey is HLEWKZUKIACYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-11(21-17(18(20)25)12-2-4-13(19)5-3-12)10-16(24)22-14-6-8-15(9-7-14)23(26)27/h2-9,11,17,21H,10H2,1H3,(H2,20,25)(H,22,24).
What are the key properties of 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide?
3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide has a molecular weight of 390.83 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 154786229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).