N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride

C15H19Cl2N5O4 — CID 120947350

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CNCC1O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O4.2ClH/c21-14-8-17-6-11(14)7-18-15(22)10-1-2-12(13(5-10)20(23)24)19-4-3-16-9-19;;/h1-5,9,11,14,17,21H,6-8H2,(H,18,22);2*1H
InChIKeyLECMNVOYVVHZMZ-UHFFFAOYSA-N
MW404.25 g/mol
LogP0.93
Rot. Bonds5

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride (PubChem CID 120947350) has the molecular formula C15H19Cl2N5O4 and a molecular weight of 404.25 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
PubChem CID120947350
Molecular FormulaC15H19Cl2N5O4
Molecular Weight404.25 g/mol
Exact Mass403.08
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CNCC1O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O4.2ClH/c21-14-8-17-6-11(14)7-18-15(22)10-1-2-12(13(5-10)20(23)24)19-4-3-16-9-19;;/h1-5,9,11,14,17,21H,6-8H2,(H,18,22);2*1H
InChIKeyLECMNVOYVVHZMZ-UHFFFAOYSA-N
XLogP0.93
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride (CID 120947350) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride is Cl.Cl.O=C(NCC1CNCC1O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride?
The InChIKey is LECMNVOYVVHZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4.2ClH/c21-14-8-17-6-11(14)7-18-15(22)10-1-2-12(13(5-10)20(23)24)19-4-3-16-9-19;;/h1-5,9,11,14,17,21H,6-8H2,(H,18,22);2*1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride has a molecular weight of 404.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride is sourced from PubChem (CID 120947350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).