4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

C25H31NO3 — CID 91699460

IUPAC4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31NO3/c1-21(2)10-9-19-29-25(28)16-15-24(27)26(20-23-13-7-4-8-14-23)18-17-22-11-5-3-6-12-22/h3-8,11-16,21H,9-10,17-20H2,1-2H3/b16-15+
InChIKeyFHBADQXSDVYHRO-FOCLMDBBSA-N
MW393.53 g/mol
LogP4.79
Rot. Bonds11

About 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 91699460) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID91699460
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31NO3/c1-21(2)10-9-19-29-25(28)16-15-24(27)26(20-23-13-7-4-8-14-23)18-17-22-11-5-3-6-12-22/h3-8,11-16,21H,9-10,17-20H2,1-2H3/b16-15+
InChIKeyFHBADQXSDVYHRO-FOCLMDBBSA-N
XLogP4.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
2-phenylethyl (E)-6-methylhept-2-enoate
CID 155384300
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
(2R)-2-amino-N-benzyl-N-(2-phenylethyl)propanamide
CID 78973061
1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
CID 91698701
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
3-amino-N-benzyl-N-(2-phenylethyl)butanamide
CID 119675960
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 91699460) is 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is CC(C)CCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is FHBADQXSDVYHRO-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H31NO3/c1-21(2)10-9-19-29-25(28)16-15-24(27)26(20-23-13-7-4-8-14-23)18-17-22-11-5-3-6-12-22/h3-8,11-16,21H,9-10,17-20H2,1-2H3/b16-15+.
What are the key properties of 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 393.53 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91699460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).