N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide

C21H21N5O4 — CID 39473460

IUPACN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCc1cccnc1OC1CCCC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4/c27-20(15-7-8-18(19(12-15)26(28)29)25-11-10-22-14-25)24-13-16-4-3-9-23-21(16)30-17-5-1-2-6-17/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,24,27)
InChIKeyPKXOXCNBYITLSP-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.43
Rot. Bonds7

About N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 39473460) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID39473460
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCc1cccnc1OC1CCCC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4/c27-20(15-7-8-18(19(12-15)26(28)29)25-11-10-22-14-25)24-13-16-4-3-9-23-21(16)30-17-5-1-2-6-17/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,24,27)
InChIKeyPKXOXCNBYITLSP-UHFFFAOYSA-N
XLogP3.43
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 55659963
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
CID 30378175
3-bromo-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]benzamide
CID 46434206
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 46424299
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 39473460) is N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(NCc1cccnc1OC1CCCC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is PKXOXCNBYITLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-20(15-7-8-18(19(12-15)26(28)29)25-11-10-22-14-25)24-13-16-4-3-9-23-21(16)30-17-5-1-2-6-17/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,24,27).
What are the key properties of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 407.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 39473460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).