4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide

C16H19N5O3 — CID 35513167

IUPAC4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O3/c22-16(18-6-1-8-20-9-7-17-11-20)12-2-5-14(19-13-3-4-13)15(10-12)21(23)24/h2,5,7,9-11,13,19H,1,3-4,6,8H2,(H,18,22)
InChIKeyHDHOXJDPHSXGMI-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.19
Rot. Bonds8

About 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide

4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide (PubChem CID 35513167) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
PubChem CID35513167
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O3/c22-16(18-6-1-8-20-9-7-17-11-20)12-2-5-14(19-13-3-4-13)15(10-12)21(23)24/h2,5,7,9-11,13,19H,1,3-4,6,8H2,(H,18,22)
InChIKeyHDHOXJDPHSXGMI-UHFFFAOYSA-N
XLogP2.19
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51951868
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 24533644
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
CID 57498401
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17395173
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
CID 110485164
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide (CID 35513167) is 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide is O=C(NCCCn1ccnc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide?
The InChIKey is HDHOXJDPHSXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-16(18-6-1-8-20-9-7-17-11-20)12-2-5-14(19-13-3-4-13)15(10-12)21(23)24/h2,5,7,9-11,13,19H,1,3-4,6,8H2,(H,18,22).
What are the key properties of 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide?
4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 35513167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).