4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide

C17H18ClNO2 — CID 81389735

IUPAC4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1[C@H](C)NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C17H18ClNO2/c1-12(15-5-3-4-6-16(15)21-2)19-17(20)14-9-7-13(11-18)8-10-14/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyPSSSYPXKEJOWPK-LBPRGKRZSA-N
MW303.79 g/mol
LogP3.92
Rot. Bonds5

About 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide

4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide (PubChem CID 81389735) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
PubChem CID81389735
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1[C@H](C)NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C17H18ClNO2/c1-12(15-5-3-4-6-16(15)21-2)19-17(20)14-9-7-13(11-18)8-10-14/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyPSSSYPXKEJOWPK-LBPRGKRZSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81377370
4-(chloromethyl)-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 81375390
4-(chloromethyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]benzamide
CID 81380667
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide
CID 81383110
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 25496336
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-propan-2-yloxybenzamide
CID 26618887
N-[(1S)-1-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51474665
4-cyano-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719116
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-propoxybenzamide
CID 26882953
3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598
6-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 26618870
6-chloro-N-[1-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 42904939

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide (CID 81389735) is 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide is COc1ccccc1[C@H](C)NC(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide?
The InChIKey is PSSSYPXKEJOWPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12(15-5-3-4-6-16(15)21-2)19-17(20)14-9-7-13(11-18)8-10-14/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide?
4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide has a molecular weight of 303.79 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 81389735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).