4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide

C20H30N4O3 — CID 33262710

IUPAC4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
SMILESCN(C)C1(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CCCCCC1
InChIInChI=1S/C20H30N4O3/c1-23(2)20(11-5-3-4-6-12-20)14-21-19(25)15-7-10-17(22-16-8-9-16)18(13-15)24(26)27/h7,10,13,16,22H,3-6,8-9,11-12,14H2,1-2H3,(H,21,25)
InChIKeyWUDSCWHXPUNQHE-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.55
Rot. Bonds7

About 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide (PubChem CID 33262710) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
PubChem CID33262710
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
SMILESCN(C)C1(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CCCCCC1
InChIInChI=1S/C20H30N4O3/c1-23(2)20(11-5-3-4-6-12-20)14-21-19(25)15-7-10-17(22-16-8-9-16)18(13-15)24(26)27/h7,10,13,16,22H,3-6,8-9,11-12,14H2,1-2H3,(H,21,25)
InChIKeyWUDSCWHXPUNQHE-UHFFFAOYSA-N
XLogP3.55
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide
CID 16960831
4-(cyclopropylamino)-N-[1-(ethylcarbamoyl)cyclohexyl]-3-nitrobenzamide
CID 55968048
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 51146157
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 24542647
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide (CID 33262710) is 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide is CN(C)C1(CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CCCCCC1.
What is the InChIKey of 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide?
The InChIKey is WUDSCWHXPUNQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-23(2)20(11-5-3-4-6-12-20)14-21-19(25)15-7-10-17(22-16-8-9-16)18(13-15)24(26)27/h7,10,13,16,22H,3-6,8-9,11-12,14H2,1-2H3,(H,21,25).
What are the key properties of 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide has a molecular weight of 374.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 33262710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).