1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate

C30H37NO3 — CID 78147201

IUPAC1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
SMILESCC(OC(=O)c1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H37NO3/c1-21(2)31(22(3)4)19-18-27(25-14-10-7-11-15-25)28-20-26(16-17-29(28)32)30(33)34-23(5)24-12-8-6-9-13-24/h6-17,20-23,27,32H,18-19H2,1-5H3
InChIKeyWCQDXNYNVRKBTL-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.95
Rot. Bonds10

About 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate

1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate (PubChem CID 78147201) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate.

Molecular Properties

Compound Name1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
PubChem CID78147201
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
SMILESCC(OC(=O)c1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H37NO3/c1-21(2)31(22(3)4)19-18-27(25-14-10-7-11-15-25)28-20-26(16-17-29(28)32)30(33)34-23(5)24-12-8-6-9-13-24/h6-17,20-23,27,32H,18-19H2,1-5H3
InChIKeyWCQDXNYNVRKBTL-UHFFFAOYSA-N
XLogP6.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 159737398
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(propan-2-yloxymethyl)phenol
CID 22735213
4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
CID 18357394
(2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
CID 86680237
[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate
CID 151257385
4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid
CID 118107967
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 11468528
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;(E)-3-formyloxyprop-2-enoic acid
CID 157342055

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate?
The IUPAC name of 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate (CID 78147201) is 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate.
What is the SMILES notation for 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate?
The canonical SMILES for 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate is CC(OC(=O)c1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate?
The InChIKey is WCQDXNYNVRKBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-21(2)31(22(3)4)19-18-27(25-14-10-7-11-15-25)28-20-26(16-17-29(28)32)30(33)34-23(5)24-12-8-6-9-13-24/h6-17,20-23,27,32H,18-19H2,1-5H3.
What are the key properties of 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate?
1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate has a molecular weight of 459.63 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate is sourced from PubChem (CID 78147201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).