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

C14H20N4O4 — CID 56777668

IUPAC2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N4O4/c1-4-8(2)12(17-14(15)20)13(19)16-10-6-5-7-11(9(10)3)18(21)22/h5-8,12H,4H2,1-3H3,(H,16,19)(H3,15,17,20)
InChIKeyZMHDMSJBTKYAOA-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.92
Rot. Bonds6

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

2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide (PubChem CID 56777668) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
PubChem CID56777668
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N4O4/c1-4-8(2)12(17-14(15)20)13(19)16-10-6-5-7-11(9(10)3)18(21)22/h5-8,12H,4H2,1-3H3,(H,16,19)(H3,15,17,20)
InChIKeyZMHDMSJBTKYAOA-UHFFFAOYSA-N
XLogP1.92
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.92
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

(2-methyl-3-nitrophenyl)urea
CID 22416531
2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
CID 78512638
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111120461
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide?
The IUPAC name of 2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide (CID 56777668) is 2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide.
What is the SMILES notation for 2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide?
The canonical SMILES for 2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide is CCC(C)C(NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide?
The InChIKey is ZMHDMSJBTKYAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-4-8(2)12(17-14(15)20)13(19)16-10-6-5-7-11(9(10)3)18(21)22/h5-8,12H,4H2,1-3H3,(H,16,19)(H3,15,17,20).
What are the key properties of 2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide?
2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide has a molecular weight of 308.34 g/mol, XLogP of 1.92, 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-(2-methyl-3-nitrophenyl)pentanamide is sourced from PubChem (CID 56777668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).