benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate

C26H25N3O3 — CID 129012744

IUPACbenzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate
SMILESCn1ccnc1CNc1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C26H25N3O3/c1-29-15-14-27-25(29)17-28-22-12-13-23(26(30)32-19-21-10-6-3-7-11-21)24(16-22)31-18-20-8-4-2-5-9-20/h2-16,28H,17-19H2,1H3
InChIKeyGUODLCQUHBQWCQ-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.97
Rot. Bonds9

About benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate

benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate (PubChem CID 129012744) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate
PubChem CID129012744
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Namebenzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate
SMILESCn1ccnc1CNc1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C26H25N3O3/c1-29-15-14-27-25(29)17-28-22-12-13-23(26(30)32-19-21-10-6-3-7-11-21)24(16-22)31-18-20-8-4-2-5-9-20/h2-16,28H,17-19H2,1H3
InChIKeyGUODLCQUHBQWCQ-UHFFFAOYSA-N
XLogP4.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
3-[(1-methylimidazol-2-yl)methylamino]phenol
CID 62355871
2-ethoxy-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63678191
benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate
CID 118543138
3-ethoxy-4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62358267
2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166253435
5-[(1-methylimidazol-2-yl)methylamino]benzene-1,3-dicarboxamide
CID 62355697
methyl 4-(benzylamino)-2-methoxybenzoate
CID 23068026
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
CID 10813010
3-bromo-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087909
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
N,N-dimethyl-4-[(1-methylimidazol-2-yl)methylamino]pyridine-2-carboxamide
CID 63295796

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate (CID 129012744) is benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate is Cn1ccnc1CNc1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate?
The InChIKey is GUODLCQUHBQWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-29-15-14-27-25(29)17-28-22-12-13-23(26(30)32-19-21-10-6-3-7-11-21)24(16-22)31-18-20-8-4-2-5-9-20/h2-16,28H,17-19H2,1H3.
What are the key properties of benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate?
benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate has a molecular weight of 427.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 129012744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).