(E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide

C17H21NO2 — CID 138967028

IUPAC(E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide
SMILESC=CCC(CO)(CC=C)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H21NO2/c1-3-12-17(14-19,13-4-2)18-16(20)11-10-15-8-6-5-7-9-15/h3-11,19H,1-2,12-14H2,(H,18,20)/b11-10+
InChIKeyQYMGPJUBRGUJFU-ZHACJKMWSA-N
MW271.36 g/mol
LogP2.70
Rot. Bonds8

About (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide

(E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide (PubChem CID 138967028) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide
PubChem CID138967028
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide
SMILESC=CCC(CO)(CC=C)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H21NO2/c1-3-12-17(14-19,13-4-2)18-16(20)11-10-15-8-6-5-7-9-15/h3-11,19H,1-2,12-14H2,(H,18,20)/b11-10+
InChIKeyQYMGPJUBRGUJFU-ZHACJKMWSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.70
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

Idrocilamide
CID 1550874
Cinnamamide, N-(1,1-dimethyl-2-hydroxyethyl)-
CID 6434080
Cinnamamide, N-(2-hydroxypropyl)-
CID 6434084
Cinnamamide, N-(2-hydroxy-1-methylethyl)-
CID 6434086
Cinnamamide, N-(3-hydroxypropyl)-
CID 5877832
N-(1-(Hydroxymethyl)propyl)cinnamamide
CID 5801120
(R,S)-(2E)-N-(1-Hydroxybutan-2-yl)-3-phenylprop-2-enamide
CID 15442907
(E)-N-(1-hydroxypropan-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 43419211
Idrocilamide, (Z)-
CID 1714742
Cinnamamide, N-tert-butyl-
CID 5371857
(E)-3-(4-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43416601
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(2-methylphenyl)prop-2-enamide
CID 93041565

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide (CID 138967028) is (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide is C=CCC(CO)(CC=C)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide?
The InChIKey is QYMGPJUBRGUJFU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-12-17(14-19,13-4-2)18-16(20)11-10-15-8-6-5-7-9-15/h3-11,19H,1-2,12-14H2,(H,18,20)/b11-10+.
What are the key properties of (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide?
(E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 138967028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).