methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate

C38H42ClN5O4 — CID 161483536

IUPACmethyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(CCl)cc(N(C)Cc2ccc(C)cc2)c1.COC(=O)c1cc(Cn2cncn2)cc(N(C)Cc2ccc(C)cc2)c1
InChIInChI=1S/C20H22N4O2.C18H20ClNO2/c1-15-4-6-16(7-5-15)11-23(2)19-9-17(12-24-14-21-13-22-24)8-18(10-19)20(25)26-3;1-13-4-6-14(7-5-13)12-20(2)17-9-15(11-19)8-16(10-17)18(21)22-3/h4-10,13-14H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3
InChIKeyWERIFLIMHRMOPX-UHFFFAOYSA-N
MW668.24 g/mol
LogP7.21
Rot. Bonds11

About methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate

methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 161483536) has the molecular formula C38H42ClN5O4 and a molecular weight of 668.24 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID161483536
Molecular FormulaC38H42ClN5O4
Molecular Weight668.24 g/mol
Exact Mass667.29
IUPAC Namemethyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(CCl)cc(N(C)Cc2ccc(C)cc2)c1.COC(=O)c1cc(Cn2cncn2)cc(N(C)Cc2ccc(C)cc2)c1
InChIInChI=1S/C20H22N4O2.C18H20ClNO2/c1-15-4-6-16(7-5-15)11-23(2)19-9-17(12-24-14-21-13-22-24)8-18(10-19)20(25)26-3;1-13-4-6-14(7-5-13)12-20(2)17-9-15(11-19)8-16(10-17)18(21)22-3/h4-10,13-14H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3
InChIKeyWERIFLIMHRMOPX-UHFFFAOYSA-N
XLogP7.21
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.24
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid
CID 58120149
methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 58120155
methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 59389676
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71196168
N-benzyl-N-(4-methoxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 134012327
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18145614
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132336

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate (CID 161483536) is methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate is COC(=O)c1cc(CCl)cc(N(C)Cc2ccc(C)cc2)c1.COC(=O)c1cc(Cn2cncn2)cc(N(C)Cc2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is WERIFLIMHRMOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C18H20ClNO2/c1-15-4-6-16(7-5-15)11-23(2)19-9-17(12-24-14-21-13-22-24)8-18(10-19)20(25)26-3;1-13-4-6-14(7-5-13)12-20(2)17-9-15(11-19)8-16(10-17)18(21)22-3/h4-10,13-14H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3.
What are the key properties of methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 668.24 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 161483536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).