5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide

C19H21ClN4O3 — CID 16895834

IUPAC5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1CCN(Cc2cccnc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O3/c20-16-3-4-18(24(26)27)17(10-16)19(25)22-12-14-5-8-23(9-6-14)13-15-2-1-7-21-11-15/h1-4,7,10-11,14H,5-6,8-9,12-13H2,(H,22,25)
InChIKeyQYVBSIRGKSCBEY-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.29
Rot. Bonds6

About 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide

5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 16895834) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
PubChem CID16895834
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1CCN(Cc2cccnc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O3/c20-16-3-4-18(24(26)27)17(10-16)19(25)22-12-14-5-8-23(9-6-14)13-15-2-1-7-21-11-15/h1-4,7,10-11,14H,5-6,8-9,12-13H2,(H,22,25)
InChIKeyQYVBSIRGKSCBEY-UHFFFAOYSA-N
XLogP3.29
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

5-chloro-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 95330193
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 8590047
2,4,6-trimethyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895885
N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]naphthalene-2-carboxamide
CID 16895883
4-chloro-3-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895983
5-bromo-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 16895864
3-bromo-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895865
3-methyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895892
2,5-dichloro-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]benzamide
CID 90521613
2-chloro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895962
3-phenyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]propanamide
CID 16895855
2-(4-methoxyphenyl)-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16895811

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide (CID 16895834) is 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide is O=C(NCC1CCN(Cc2cccnc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is QYVBSIRGKSCBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-16-3-4-18(24(26)27)17(10-16)19(25)22-12-14-5-8-23(9-6-14)13-15-2-1-7-21-11-15/h1-4,7,10-11,14H,5-6,8-9,12-13H2,(H,22,25).
What are the key properties of 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide?
5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 388.86 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 16895834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).