3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide

C13H15N5O3 — CID 62682502

IUPAC3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide
SMILESCC(Cn1ccnc1)NC(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H15N5O3/c1-9(7-17-5-4-15-8-17)16-13(19)10-2-3-12(18(20)21)11(14)6-10/h2-6,8-9H,7,14H2,1H3,(H,16,19)
InChIKeyPVRRKLJWLSYLTM-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.19
Rot. Bonds5

About 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide

3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide (PubChem CID 62682502) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide
PubChem CID62682502
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide
SMILESCC(Cn1ccnc1)NC(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H15N5O3/c1-9(7-17-5-4-15-8-17)16-13(19)10-2-3-12(18(20)21)11(14)6-10/h2-6,8-9H,7,14H2,1H3,(H,16,19)
InChIKeyPVRRKLJWLSYLTM-UHFFFAOYSA-N
XLogP1.19
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 43695461
3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 61479380
3-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)-4-iodobenzamide
CID 104627718
3-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 54958933
N-(1-imidazol-1-ylpropan-2-yl)-3-methyl-4-(methylamino)benzamide
CID 63213990
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352
3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 62680932
4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61041075
N-(1-imidazol-1-ylpropan-2-yl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 51087077
4-benzamido-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 94159344
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55683149
6-amino-N-(1-imidazol-1-ylpropan-2-yl)pyridazine-3-carboxamide
CID 62185317

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide?
The IUPAC name of 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide (CID 62682502) is 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide is CC(Cn1ccnc1)NC(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide?
The InChIKey is PVRRKLJWLSYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-9(7-17-5-4-15-8-17)16-13(19)10-2-3-12(18(20)21)11(14)6-10/h2-6,8-9H,7,14H2,1H3,(H,16,19).
What are the key properties of 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide?
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 62682502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).