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

C26H28N2O4 — CID 56513890

IUPACmethyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(CCCO)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O4/c1-32-26(31)22-13-15-23(16-14-22)27-24(30)19-28(17-8-18-29)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-16,25,29H,8,17-19H2,1H3,(H,27,30)
InChIKeyAJRWEEGQQGNUDH-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.89
Rot. Bonds10

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

methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate (PubChem CID 56513890) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate
PubChem CID56513890
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(CCCO)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O4/c1-32-26(31)22-13-15-23(16-14-22)27-24(30)19-28(17-8-18-29)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-16,25,29H,8,17-19H2,1H3,(H,27,30)
InChIKeyAJRWEEGQQGNUDH-UHFFFAOYSA-N
XLogP3.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate
CID 56513630
2-[benzhydryl(3-hydroxypropyl)amino]-N-(4-nitrophenyl)acetamide
CID 56514550
3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-N-ethylbenzamide
CID 56514414
2-[benzhydryl(3-hydroxypropyl)amino]-N-pentan-3-ylacetamide
CID 56584158
2-[benzhydryl(3-hydroxypropyl)amino]-N-(3-cyanophenyl)acetamide
CID 56513370
methyl 4-[[2-(N-ethylanilino)acetyl]amino]benzoate
CID 19661893
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
2-[bis(3-hydroxypropyl)amino]-N-(4-methoxyphenyl)acetamide
CID 18870810
methyl 4-[[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]benzoate
CID 9392902
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131730
2-[2-hydroxyethyl(propan-2-yl)amino]-N-phenylacetamide
CID 60696762
2-[benzhydryl(methyl)amino]-N-phenylacetamide
CID 8730173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate (CID 56513890) is methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(CCCO)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate?
The InChIKey is AJRWEEGQQGNUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-32-26(31)22-13-15-23(16-14-22)27-24(30)19-28(17-8-18-29)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-16,25,29H,8,17-19H2,1H3,(H,27,30).
What are the key properties of methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate?
methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate has a molecular weight of 432.52 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 56513890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).