2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide

C13H18N4O4 — CID 78512638

IUPAC2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O4/c1-3-8(2)11(16-13(14)19)12(18)15-9-5-4-6-10(7-9)17(20)21/h4-8,11H,3H2,1-2H3,(H,15,18)(H3,14,16,19)
InChIKeyXJNPQJZPDRFSRT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.62
Rot. Bonds6

About 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide

2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide (PubChem CID 78512638) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
PubChem CID78512638
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O4/c1-3-8(2)11(16-13(14)19)12(18)15-9-5-4-6-10(7-9)17(20)21/h4-8,11H,3H2,1-2H3,(H,15,18)(H3,14,16,19)
InChIKeyXJNPQJZPDRFSRT-UHFFFAOYSA-N
XLogP1.62
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 56777668
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984
4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzamide
CID 24640883
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide
CID 94150048
2-(carbamoylamino)-3-methyl-N-(4-phenylphenyl)pentanamide
CID 4785458
(2R)-2-(2-methoxyphenoxy)-N-(3-nitrophenyl)butanamide
CID 9172432
2-(2-butan-2-ylphenoxy)-N-(3-nitrophenyl)butanamide
CID 17150578
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
2-(carbamoylamino)-3-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 42908939

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide?
The IUPAC name of 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide (CID 78512638) is 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide.
What is the SMILES notation for 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide?
The canonical SMILES for 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide is CCC(C)C(NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide?
The InChIKey is XJNPQJZPDRFSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-3-8(2)11(16-13(14)19)12(18)15-9-5-4-6-10(7-9)17(20)21/h4-8,11H,3H2,1-2H3,(H,15,18)(H3,14,16,19).
What are the key properties of 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide?
2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide has a molecular weight of 294.31 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide is sourced from PubChem (CID 78512638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).