3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide

C17H19ClN2O — CID 60948704

IUPAC3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)N(Cc1cccnc1)C(=O)c1cccc(CCl)c1
InChIInChI=1S/C17H19ClN2O/c1-13(2)20(12-15-6-4-8-19-11-15)17(21)16-7-3-5-14(9-16)10-18/h3-9,11,13H,10,12H2,1-2H3
InChIKeyANXXOBOGLPFBEJ-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.87
Rot. Bonds5

About 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide

3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 60948704) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID60948704
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)N(Cc1cccnc1)C(=O)c1cccc(CCl)c1
InChIInChI=1S/C17H19ClN2O/c1-13(2)20(12-15-6-4-8-19-11-15)17(21)16-7-3-5-14(9-16)10-18/h3-9,11,13H,10,12H2,1-2H3
InChIKeyANXXOBOGLPFBEJ-UHFFFAOYSA-N
XLogP3.87
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-iodo-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 55820021
3-phenoxy-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 60557001
3,5-diamino-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 61116038
N-propan-2-yl-3-(propan-2-ylcarbamoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 51123762
3-(ethylsulfamoyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 55818997
3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 60948271
N-propan-2-yl-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 61215927
5-amino-2-chloro-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 61114903
2,5-dichloro-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 114917912
2,4-dibromo-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 103885272
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
(2S)-2-amino-3,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)butanamide
CID 61164190

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide (CID 60948704) is 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide is CC(C)N(Cc1cccnc1)C(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is ANXXOBOGLPFBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-13(2)20(12-15-6-4-8-19-11-15)17(21)16-7-3-5-14(9-16)10-18/h3-9,11,13H,10,12H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide?
3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 302.81 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 60948704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).