2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide

C15H21ClN2O3 — CID 142076084

IUPAC2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide
SMILESCOc1cccc(CN(C)CCN(CC=O)C(=O)CCl)c1
InChIInChI=1S/C15H21ClN2O3/c1-17(6-7-18(8-9-19)15(20)11-16)12-13-4-3-5-14(10-13)21-2/h3-5,9-10H,6-8,11-12H2,1-2H3
InChIKeyYPZSNBYHGQCRQG-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.39
Rot. Bonds9

About 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide

2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide (PubChem CID 142076084) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide
PubChem CID142076084
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide
SMILESCOc1cccc(CN(C)CCN(CC=O)C(=O)CCl)c1
InChIInChI=1S/C15H21ClN2O3/c1-17(6-7-18(8-9-19)15(20)11-16)12-13-4-3-5-14(10-13)21-2/h3-5,9-10H,6-8,11-12H2,1-2H3
InChIKeyYPZSNBYHGQCRQG-UHFFFAOYSA-N
XLogP1.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
N-(cyclohexylmethyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62558136
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
1-cyclopropyl-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 63912379
2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal
CID 55051892
N-(3-aminopropyl)-2-[(3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 61420595
2-ethoxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 63073004
N-(3-ethoxypropyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62556922
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide?
The IUPAC name of 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide (CID 142076084) is 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide.
What is the SMILES notation for 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide?
The canonical SMILES for 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide is COc1cccc(CN(C)CCN(CC=O)C(=O)CCl)c1.
What is the InChIKey of 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide?
The InChIKey is YPZSNBYHGQCRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-17(6-7-18(8-9-19)15(20)11-16)12-13-4-3-5-14(10-13)21-2/h3-5,9-10H,6-8,11-12H2,1-2H3.
What are the key properties of 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide?
2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide has a molecular weight of 312.80 g/mol, XLogP of 1.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide is sourced from PubChem (CID 142076084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).