methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate

C27H30N2O4 — CID 56513630

IUPACmethyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(CCCO)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H30N2O4/c1-20-14-15-23(27(32)33-2)18-24(20)28-25(31)19-29(16-9-17-30)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-15,18,26,30H,9,16-17,19H2,1-2H3,(H,28,31)
InChIKeyFDSWUKDKRLABKH-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.19
Rot. Bonds10

About methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate (PubChem CID 56513630) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate
PubChem CID56513630
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namemethyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(CCCO)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H30N2O4/c1-20-14-15-23(27(32)33-2)18-24(20)28-25(31)19-29(16-9-17-30)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-15,18,26,30H,9,16-17,19H2,1-2H3,(H,28,31)
InChIKeyFDSWUKDKRLABKH-UHFFFAOYSA-N
XLogP4.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate
CID 56513890
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate
CID 8920175
2-[benzhydryl(3-hydroxypropyl)amino]-N-pentan-3-ylacetamide
CID 56584158
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate
CID 7920421
3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-N-ethylbenzamide
CID 56514414
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
CID 9378196

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate (CID 56513630) is methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN(CCCO)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate?
The InChIKey is FDSWUKDKRLABKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-20-14-15-23(27(32)33-2)18-24(20)28-25(31)19-29(16-9-17-30)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-15,18,26,30H,9,16-17,19H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate has a molecular weight of 446.55 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 56513630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).