methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride

C20H25ClN2O3 — CID 154903879

IUPACmethyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride
SMILESCNCCN(C)C(=O)c1ccc(-c2ccc(C(=O)OC)cc2C)cc1.Cl
InChIInChI=1S/C20H24N2O3.ClH/c1-14-13-17(20(24)25-4)9-10-18(14)15-5-7-16(8-6-15)19(23)22(3)12-11-21-2;/h5-10,13,21H,11-12H2,1-4H3;1H
InChIKeyCPAXHSURPUHGGA-UHFFFAOYSA-N
MW376.88 g/mol
LogP3.16
Rot. Bonds6

About methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride

methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride (PubChem CID 154903879) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride
PubChem CID154903879
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Namemethyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride
SMILESCNCCN(C)C(=O)c1ccc(-c2ccc(C(=O)OC)cc2C)cc1.Cl
InChIInChI=1S/C20H24N2O3.ClH/c1-14-13-17(20(24)25-4)9-10-18(14)15-5-7-16(8-6-15)19(23)22(3)12-11-21-2;/h5-10,13,21H,11-12H2,1-4H3;1H
InChIKeyCPAXHSURPUHGGA-UHFFFAOYSA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
4-bromo-3-methoxy-N-methyl-N-[2-(methylamino)ethyl]benzamide
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4-hydroxy-N,3-dimethyl-N-[3-(methylamino)propyl]benzamide
CID 107672200
4-[4-[(1S)-1-hydroxyethyl]phenyl]-N-methyl-N-[2-(methylamino)ethyl]benzamide
CID 126445261
4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
CID 53227797
methyl 4-(3-hydroxyphenyl)-3-methylbenzoate
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N-(2-methoxyethyl)-N,3,4-trimethylbenzamide
CID 130399829
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
CID 20800578
methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate
CID 69037624

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride (CID 154903879) is methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride is CNCCN(C)C(=O)c1ccc(-c2ccc(C(=O)OC)cc2C)cc1.Cl.
What is the InChIKey of methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride?
The InChIKey is CPAXHSURPUHGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.ClH/c1-14-13-17(20(24)25-4)9-10-18(14)15-5-7-16(8-6-15)19(23)22(3)12-11-21-2;/h5-10,13,21H,11-12H2,1-4H3;1H.
What are the key properties of methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride?
methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride has a molecular weight of 376.88 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]benzoate;hydrochloride is sourced from PubChem (CID 154903879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).