4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide

C20H30N4O3 — CID 51951868

IUPAC4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H30N4O3/c1-14-10-15(2)13-23(12-14)9-3-8-21-20(25)16-4-7-18(22-17-5-6-17)19(11-16)24(26)27/h4,7,11,14-15,17,22H,3,5-6,8-10,12-13H2,1-2H3,(H,21,25)/t14-,15+
InChIKeyZCUOMGIPGMAYAV-GASCZTMLSA-N
MW374.49 g/mol
LogP3.27
Rot. Bonds8

About 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide (PubChem CID 51951868) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
PubChem CID51951868
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H30N4O3/c1-14-10-15(2)13-23(12-14)9-3-8-21-20(25)16-4-7-18(22-17-5-6-17)19(11-16)24(26)27/h4,7,11,14-15,17,22H,3,5-6,8-10,12-13H2,1-2H3,(H,21,25)/t14-,15+
InChIKeyZCUOMGIPGMAYAV-GASCZTMLSA-N
XLogP3.27
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
CID 51953657
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
CID 35513167
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 24533644
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 24563433
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 55735264

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide (CID 51951868) is 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide is C[C@@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide?
The InChIKey is ZCUOMGIPGMAYAV-GASCZTMLSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14-10-15(2)13-23(12-14)9-3-8-21-20(25)16-4-7-18(22-17-5-6-17)19(11-16)24(26)27/h4,7,11,14-15,17,22H,3,5-6,8-10,12-13H2,1-2H3,(H,21,25)/t14-,15+.
What are the key properties of 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide has a molecular weight of 374.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 51951868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).