methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate

C18H17Cl2NO3 — CID 55915257

IUPACmethyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate
SMILESCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H17Cl2NO3/c1-3-21(11-12-7-8-15(19)16(20)9-12)17(22)13-5-4-6-14(10-13)18(23)24-2/h4-10H,3,11H2,1-2H3
InChIKeyNRAJZQSGLNHQQP-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.44
Rot. Bonds5

About methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate

methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate (PubChem CID 55915257) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate
PubChem CID55915257
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Namemethyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate
SMILESCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H17Cl2NO3/c1-3-21(11-12-7-8-15(19)16(20)9-12)17(22)13-5-4-6-14(10-13)18(23)24-2/h4-10H,3,11H2,1-2H3
InChIKeyNRAJZQSGLNHQQP-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-(propan-2-ylsulfamoyl)benzamide
CID 55915255
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)benzamide
CID 56553596
N-[3-[(3,4-dichlorophenyl)methyl-ethylamino]-3-oxopropyl]benzamide
CID 55916150
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzamide
CID 166323163
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
CID 505274
methyl 3-[[2-(tert-butylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 47044869
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
CID 8752036
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(3,4-dichlorophenyl)methyl]-N-ethyl-5-methoxybenzamide
CID 55916919
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
2-amino-N-[(3,4-dichlorophenyl)methyl]-N-ethylacetamide
CID 66568191
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 60537875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate (CID 55915257) is methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate is CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate?
The InChIKey is NRAJZQSGLNHQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-3-21(11-12-7-8-15(19)16(20)9-12)17(22)13-5-4-6-14(10-13)18(23)24-2/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate?
methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate has a molecular weight of 366.24 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate is sourced from PubChem (CID 55915257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).