(2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid

C15H19NO2 — CID 155270731

IUPAC(2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid
SMILESC=CC/C(C(=O)O)=C(\C)NC(C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-4-8-14(15(17)18)12(3)16-11(2)13-9-6-5-7-10-13/h4-7,9-11,16H,1,8H2,2-3H3,(H,17,18)/b14-12-
InChIKeyZVZHIFWMHNKUKQ-OWBHPGMISA-N
MW245.32 g/mol
LogP3.27
Rot. Bonds6

About (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid

(2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid (PubChem CID 155270731) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid.

Molecular Properties

Compound Name(2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid
PubChem CID155270731
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid
SMILESC=CC/C(C(=O)O)=C(\C)NC(C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-4-8-14(15(17)18)12(3)16-11(2)13-9-6-5-7-10-13/h4-7,9-11,16H,1,8H2,2-3H3,(H,17,18)/b14-12-
InChIKeyZVZHIFWMHNKUKQ-OWBHPGMISA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(1-phenylethyl)pent-4-enamide
CID 71378994
prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 10999315
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
2,3-dimethoxy-N,N'-bis(1-phenylethyl)butanediamide;2,3-dimethoxy-N,N'-bis(prop-2-enyl)butanediamide
CID 90979359
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409
1-(1-phenylethyl)-3-prop-1-en-2-ylurea
CID 108910190

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid?
The IUPAC name of (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid (CID 155270731) is (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid.
What is the SMILES notation for (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid?
The canonical SMILES for (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid is C=CC/C(C(=O)O)=C(\C)NC(C)c1ccccc1.
What is the InChIKey of (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid?
The InChIKey is ZVZHIFWMHNKUKQ-OWBHPGMISA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-8-14(15(17)18)12(3)16-11(2)13-9-6-5-7-10-13/h4-7,9-11,16H,1,8H2,2-3H3,(H,17,18)/b14-12-.
What are the key properties of (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid?
(2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid is sourced from PubChem (CID 155270731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).