N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

C20H27Cl2N5O3 — CID 119565077

IUPACN-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCC(Nc1ccc(C(=O)NC2(CN)CCCC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl
InChIInChI=1S/C20H25N5O3.2ClH/c1-14(16-6-2-5-11-22-16)23-17-8-7-15(12-18(17)25(27)28)19(26)24-20(13-21)9-3-4-10-20;;/h2,5-8,11-12,14,23H,3-4,9-10,13,21H2,1H3,(H,24,26);2*1H
InChIKeyXFQHELJWPQBZTI-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.01
Rot. Bonds7

About N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride

N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (PubChem CID 119565077) has the molecular formula C20H27Cl2N5O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
PubChem CID119565077
Molecular FormulaC20H27Cl2N5O3
Molecular Weight456.37 g/mol
Exact Mass455.15
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
SMILESCC(Nc1ccc(C(=O)NC2(CN)CCCC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl
InChIInChI=1S/C20H25N5O3.2ClH/c1-14(16-6-2-5-11-22-16)23-17-8-7-15(12-18(17)25(27)28)19(26)24-20(13-21)9-3-4-10-20;;/h2,5-8,11-12,14,23H,3-4,9-10,13,21H2,1H3,(H,24,26);2*1H
InChIKeyXFQHELJWPQBZTI-UHFFFAOYSA-N
XLogP4.01
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 120803660
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171
3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119460161
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119455434

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride (CID 119565077) is N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is CC(Nc1ccc(C(=O)NC2(CN)CCCC2)cc1[N+](=O)[O-])c1ccccn1.Cl.Cl.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
The InChIKey is XFQHELJWPQBZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.2ClH/c1-14(16-6-2-5-11-22-16)23-17-8-7-15(12-18(17)25(27)28)19(26)24-20(13-21)9-3-4-10-20;;/h2,5-8,11-12,14,23H,3-4,9-10,13,21H2,1H3,(H,24,26);2*1H.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride?
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride has a molecular weight of 456.37 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride is sourced from PubChem (CID 119565077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).