N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide

C21H24N4O4 — CID 55659963

IUPACN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(NCc1cccnc1OC1CCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O4/c26-20(14-7-10-18(24-16-8-9-16)19(12-14)25(27)28)23-13-15-4-3-11-22-21(15)29-17-5-1-2-6-17/h3-4,7,10-12,16-17,24H,1-2,5-6,8-9,13H2,(H,23,26)
InChIKeyVNACTDRTPWDAQI-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.82
Rot. Bonds8

About N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide

N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 55659963) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID55659963
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(NCc1cccnc1OC1CCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O4/c26-20(14-7-10-18(24-16-8-9-16)19(12-14)25(27)28)23-13-15-4-3-11-22-21(15)29-17-5-1-2-6-17/h3-4,7,10-12,16-17,24H,1-2,5-6,8-9,13H2,(H,23,26)
InChIKeyVNACTDRTPWDAQI-UHFFFAOYSA-N
XLogP3.82
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
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

4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 46424299
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39473460
3-bromo-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]benzamide
CID 46434206
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-3-nitro-N-pyridin-2-ylbenzamide
CID 17405597
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-[2-[(2-cyclopentyloxy-3-pyridinyl)methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 55659721
4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111460227
4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021146
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide (CID 55659963) is N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide is O=C(NCc1cccnc1OC1CCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is VNACTDRTPWDAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-20(14-7-10-18(24-16-8-9-16)19(12-14)25(27)28)23-13-15-4-3-11-22-21(15)29-17-5-1-2-6-17/h3-4,7,10-12,16-17,24H,1-2,5-6,8-9,13H2,(H,23,26).
What are the key properties of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide?
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 396.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 55659963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).