2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide

C20H25ClN4O3 — CID 139942238

IUPAC2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide
SMILESCCN(CCc1ccc(Cl)cc1)CCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25ClN4O3/c1-2-24(13-11-15-3-5-16(21)6-4-15)14-12-19(22)20(26)23-17-7-9-18(10-8-17)25(27)28/h3-10,19H,2,11-14,22H2,1H3,(H,23,26)
InChIKeyGDDUDEKZMHUUBJ-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.47
Rot. Bonds10

About 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide

2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide (PubChem CID 139942238) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide
PubChem CID139942238
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide
SMILESCCN(CCc1ccc(Cl)cc1)CCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25ClN4O3/c1-2-24(13-11-15-3-5-16(21)6-4-15)14-12-19(22)20(26)23-17-7-9-18(10-8-17)25(27)28/h3-10,19H,2,11-14,22H2,1H3,(H,23,26)
InChIKeyGDDUDEKZMHUUBJ-UHFFFAOYSA-N
XLogP3.47
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
(2R)-2-amino-N-(4-chlorophenyl)pentanamide
CID 93255469
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
2-amino-N-(4-nitrophenyl)butanediamide
CID 54928056
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
2-amino-N-(4-butylphenyl)pentanamide
CID 43650280
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide?
The IUPAC name of 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide (CID 139942238) is 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide is CCN(CCc1ccc(Cl)cc1)CCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide?
The InChIKey is GDDUDEKZMHUUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-2-24(13-11-15-3-5-16(21)6-4-15)14-12-19(22)20(26)23-17-7-9-18(10-8-17)25(27)28/h3-10,19H,2,11-14,22H2,1H3,(H,23,26).
What are the key properties of 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide?
2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide has a molecular weight of 404.90 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(4-chlorophenyl)ethyl-ethylamino]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 139942238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).