methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate

C31H35N3O3 — CID 91048892

IUPACmethyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate
SMILESCCCCn1c(C(Cc2ccccc2)NCc2ccc(OC)c(C(=O)OC)c2)cnc1-c1ccccc1
InChIInChI=1S/C31H35N3O3/c1-4-5-18-34-28(22-33-30(34)25-14-10-7-11-15-25)27(20-23-12-8-6-9-13-23)32-21-24-16-17-29(36-2)26(19-24)31(35)37-3/h6-17,19,22,27,32H,4-5,18,20-21H2,1-3H3
InChIKeyHKQDSVMANNOZCZ-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.22
Rot. Bonds12

About methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate (PubChem CID 91048892) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate
PubChem CID91048892
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Namemethyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate
SMILESCCCCn1c(C(Cc2ccccc2)NCc2ccc(OC)c(C(=O)OC)c2)cnc1-c1ccccc1
InChIInChI=1S/C31H35N3O3/c1-4-5-18-34-28(22-33-30(34)25-14-10-7-11-15-25)27(20-23-12-8-6-9-13-23)32-21-24-16-17-29(36-2)26(19-24)31(35)37-3/h6-17,19,22,27,32H,4-5,18,20-21H2,1-3H3
InChIKeyHKQDSVMANNOZCZ-UHFFFAOYSA-N
XLogP6.22
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate
CID 69326649
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CID 118989126
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
(Z)-but-2-enedioic acid;methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
CID 162339182
methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
CID 171385082
methyl 2-methoxy-5-[[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]methyl]benzoate
CID 133481785
4-[[1-[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]propan-2-ylamino]methyl]-2-hydroxybenzamide
CID 66757103
methyl 2-methoxy-5-[[(5-phenyl-1H-pyrazole-4-carbonyl)amino]methyl]benzoate
CID 17415360
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
methyl 5-(aminooxymethyl)-2-methoxybenzoate
CID 59478628
methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
CID 51329846
methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate (CID 91048892) is methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate is CCCCn1c(C(Cc2ccccc2)NCc2ccc(OC)c(C(=O)OC)c2)cnc1-c1ccccc1.
What is the InChIKey of methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is HKQDSVMANNOZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-4-5-18-34-28(22-33-30(34)25-14-10-7-11-15-25)27(20-23-12-8-6-9-13-23)32-21-24-16-17-29(36-2)26(19-24)31(35)37-3/h6-17,19,22,27,32H,4-5,18,20-21H2,1-3H3.
What are the key properties of methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 497.64 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[1-(3-butyl-2-phenylimidazol-4-yl)-2-phenylethyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 91048892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).