3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide

C14H19N3O3 — CID 62098274

IUPAC3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
SMILESCc1cc(NC(=O)CCNC2CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19N3O3/c1-9-7-12(13(17(19)20)8-10(9)2)16-14(18)5-6-15-11-3-4-11/h7-8,11,15H,3-6H2,1-2H3,(H,16,18)
InChIKeyOZUULQUKXLPYGQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.29
Rot. Bonds6

About 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide

3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide (PubChem CID 62098274) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
PubChem CID62098274
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
SMILESCc1cc(NC(=O)CCNC2CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19N3O3/c1-9-7-12(13(17(19)20)8-10(9)2)16-14(18)5-6-15-11-3-4-11/h7-8,11,15H,3-6H2,1-2H3,(H,16,18)
InChIKeyOZUULQUKXLPYGQ-UHFFFAOYSA-N
XLogP2.29
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

3-(cyclopropylamino)-N-(2,5-dimethyl-4-nitrophenyl)propanamide
CID 103145444
2-(cyclopentylamino)-N-(2,5-dimethyl-4-nitrophenyl)acetamide
CID 103145357
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270
N-(4,5-dimethyl-2-nitrophenyl)-2-piperidin-4-ylacetamide
CID 62098447
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8705844
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 11931218
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8900026

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide?
The IUPAC name of 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide (CID 62098274) is 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide.
What is the SMILES notation for 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide?
The canonical SMILES for 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide is Cc1cc(NC(=O)CCNC2CC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide?
The InChIKey is OZUULQUKXLPYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-7-12(13(17(19)20)8-10(9)2)16-14(18)5-6-15-11-3-4-11/h7-8,11,15H,3-6H2,1-2H3,(H,16,18).
What are the key properties of 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide?
3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide has a molecular weight of 277.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide is sourced from PubChem (CID 62098274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).