N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C26H27N3O — CID 123921681

IUPACN-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1ccc(C=CCNCCc2ccccc2)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C26H27N3O/c30-26(29-19-23-10-4-5-11-24(23)20-29)28-25-14-12-22(13-15-25)9-6-17-27-18-16-21-7-2-1-3-8-21/h1-15,27H,16-20H2,(H,28,30)
InChIKeyQPVMVGINLSRLLD-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.08
Rot. Bonds7

About N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 123921681) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID123921681
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC NameN-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1ccc(C=CCNCCc2ccccc2)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C26H27N3O/c30-26(29-19-23-10-4-5-11-24(23)20-29)28-25-14-12-22(13-15-25)9-6-17-27-18-16-21-7-2-1-3-8-21/h1-15,27H,16-20H2,(H,28,30)
InChIKeyQPVMVGINLSRLLD-UHFFFAOYSA-N
XLogP5.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(1-Benzylpiperidin-4-yl)-1-phenylurea
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Tbpb
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3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-naphthalen-1-ylurea
CID 24768230
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57509628
N-(2-fluorophenyl)-N'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea
CID 2812537

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 123921681) is N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is O=C(Nc1ccc(C=CCNCCc2ccccc2)cc1)N1Cc2ccccc2C1.
What is the InChIKey of N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is QPVMVGINLSRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c30-26(29-19-23-10-4-5-11-24(23)20-29)28-25-14-12-22(13-15-25)9-6-17-27-18-16-21-7-2-1-3-8-21/h1-15,27H,16-20H2,(H,28,30).
What are the key properties of N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-phenylethylamino)prop-1-enyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 123921681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).