4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide

C14H19N3O4 — CID 111433560

IUPAC4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
SMILESCC(O)CCNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-9(18)6-7-15-14(19)10-2-5-12(16-11-3-4-11)13(8-10)17(20)21/h2,5,8-9,11,16,18H,3-4,6-7H2,1H3,(H,15,19)
InChIKeyVZXVPYILYAQZAN-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.67
Rot. Bonds7

About 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide

4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide (PubChem CID 111433560) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
PubChem CID111433560
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
SMILESCC(O)CCNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-9(18)6-7-15-14(19)10-2-5-12(16-11-3-4-11)13(8-10)17(20)21/h2,5,8-9,11,16,18H,3-4,6-7H2,1H3,(H,15,19)
InChIKeyVZXVPYILYAQZAN-UHFFFAOYSA-N
XLogP1.67
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51951868
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide (CID 111433560) is 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide is CC(O)CCNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide?
The InChIKey is VZXVPYILYAQZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(18)6-7-15-14(19)10-2-5-12(16-11-3-4-11)13(8-10)17(20)21/h2,5,8-9,11,16,18H,3-4,6-7H2,1H3,(H,15,19).
What are the key properties of 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide?
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide has a molecular weight of 293.32 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide is sourced from PubChem (CID 111433560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).