ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate

C20H23NO3 — CID 102593541

IUPACethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/NC(CO)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-2-24-20(23)14-19(17-11-7-4-8-12-17)21-18(15-22)13-16-9-5-3-6-10-16/h3-12,14,18,21-22H,2,13,15H2,1H3/b19-14+
InChIKeySQPDRDOWVIGFTD-XMHGGMMESA-N
MW325.41 g/mol
LogP2.78
Rot. Bonds8

About ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate

ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate (PubChem CID 102593541) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate
PubChem CID102593541
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/NC(CO)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-2-24-20(23)14-19(17-11-7-4-8-12-17)21-18(15-22)13-16-9-5-3-6-10-16/h3-12,14,18,21-22H,2,13,15H2,1H3/b19-14+
InChIKeySQPDRDOWVIGFTD-XMHGGMMESA-N
XLogP2.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
CID 70551914
CID 70551914
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
3-ethoxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 107861315
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
5-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexanamide
CID 107860949

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate (CID 102593541) is ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate is CCOC(=O)/C=C(/NC(CO)Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate?
The InChIKey is SQPDRDOWVIGFTD-XMHGGMMESA-N. The full InChI is InChI=1S/C20H23NO3/c1-2-24-20(23)14-19(17-11-7-4-8-12-17)21-18(15-22)13-16-9-5-3-6-10-16/h3-12,14,18,21-22H,2,13,15H2,1H3/b19-14+.
What are the key properties of ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate?
ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate has a molecular weight of 325.41 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-phenylprop-2-enoate is sourced from PubChem (CID 102593541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).