N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide

C21H27NO2 — CID 11370787

IUPACN-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CC[C@H]([C@H](C=C)COCc1ccccc1)N(CC=C)C(=O)C=C
InChIInChI=1S/C21H27NO2/c1-5-12-20(22(15-6-2)21(23)8-4)19(7-3)17-24-16-18-13-10-9-11-14-18/h5-11,13-14,19-20H,1-4,12,15-17H2/t19-,20-/m1/s1
InChIKeyNEOLURGFOXPLRO-WOJBJXKFSA-N
MW325.45 g/mol
LogP4.15
Rot. Bonds12

About N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide

N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 11370787) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide
PubChem CID11370787
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CC[C@H]([C@H](C=C)COCc1ccccc1)N(CC=C)C(=O)C=C
InChIInChI=1S/C21H27NO2/c1-5-12-20(22(15-6-2)21(23)8-4)19(7-3)17-24-16-18-13-10-9-11-14-18/h5-11,13-14,19-20H,1-4,12,15-17H2/t19-,20-/m1/s1
InChIKeyNEOLURGFOXPLRO-WOJBJXKFSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide (CID 11370787) is N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide is C=CC[C@H]([C@H](C=C)COCc1ccccc1)N(CC=C)C(=O)C=C.
What is the InChIKey of N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide?
The InChIKey is NEOLURGFOXPLRO-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H27NO2/c1-5-12-20(22(15-6-2)21(23)8-4)19(7-3)17-24-16-18-13-10-9-11-14-18/h5-11,13-14,19-20H,1-4,12,15-17H2/t19-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide?
N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 325.45 g/mol, XLogP of 4.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(phenylmethoxymethyl)hepta-1,6-dien-4-yl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 11370787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).