N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide

C17H19ClN2O2 — CID 168639394

IUPACN-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide
SMILESO=C(NCc1ccccc1)c1cccc(NCC(O)CCl)c1
InChIInChI=1S/C17H19ClN2O2/c18-10-16(21)12-19-15-8-4-7-14(9-15)17(22)20-11-13-5-2-1-3-6-13/h1-9,16,19,21H,10-12H2,(H,20,22)
InChIKeyCTHUTCCVGOQYND-UHFFFAOYSA-N
MW318.80 g/mol
LogP2.63
Rot. Bonds7

About N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide

N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide (PubChem CID 168639394) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide
PubChem CID168639394
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC NameN-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide
SMILESO=C(NCc1ccccc1)c1cccc(NCC(O)CCl)c1
InChIInChI=1S/C17H19ClN2O2/c18-10-16(21)12-19-15-8-4-7-14(9-15)17(22)20-11-13-5-2-1-3-6-13/h1-9,16,19,21H,10-12H2,(H,20,22)
InChIKeyCTHUTCCVGOQYND-UHFFFAOYSA-N
XLogP2.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzamide
CID 168636757
3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methylphenyl)benzamide
CID 168638216
3-[(3-chloro-2-hydroxypropyl)amino]-N,N-diethylbenzamide
CID 168637498
1-anilino-3-chloropropan-2-ol
CID 3640254
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
N-benzyl-3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]benzamide
CID 54844304
N-benzyl-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]benzamide
CID 54842929
N-(3-chloro-2-hydroxypropyl)-2-phenylacetamide
CID 131843314
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide?
The IUPAC name of N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide (CID 168639394) is N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide.
What is the SMILES notation for N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide?
The canonical SMILES for N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide is O=C(NCc1ccccc1)c1cccc(NCC(O)CCl)c1.
What is the InChIKey of N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide?
The InChIKey is CTHUTCCVGOQYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c18-10-16(21)12-19-15-8-4-7-14(9-15)17(22)20-11-13-5-2-1-3-6-13/h1-9,16,19,21H,10-12H2,(H,20,22).
What are the key properties of N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide?
N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide has a molecular weight of 318.80 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3-chloro-2-hydroxypropyl)amino]benzamide is sourced from PubChem (CID 168639394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).