(E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide

C21H26N2O3 — CID 145407043

IUPAC(E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide
SMILESC=C(/C=C(\C=C(/C)C(=O)NC)C(=O)NC1C[C@@H]1CO)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-14(9-16-7-5-4-6-8-16)10-17(11-15(2)20(25)22-3)21(26)23-19-12-18(19)13-24/h4-8,10-11,18-19,24H,1,9,12-13H2,2-3H3,(H,22,25)(H,23,26)/b15-11+,17-10+/t18-,19?/m1/s1
InChIKeyQBBXAVDDCPPIQX-MXMHQIDHSA-N
MW354.45 g/mol
LogP1.90
Rot. Bonds8

About (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide

(E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide (PubChem CID 145407043) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide.

Molecular Properties

Compound Name(E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide
PubChem CID145407043
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide
SMILESC=C(/C=C(\C=C(/C)C(=O)NC)C(=O)NC1C[C@@H]1CO)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-14(9-16-7-5-4-6-8-16)10-17(11-15(2)20(25)22-3)21(26)23-19-12-18(19)13-24/h4-8,10-11,18-19,24H,1,9,12-13H2,2-3H3,(H,22,25)(H,23,26)/b15-11+,17-10+/t18-,19?/m1/s1
InChIKeyQBBXAVDDCPPIQX-MXMHQIDHSA-N
XLogP1.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide?
The IUPAC name of (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide (CID 145407043) is (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide.
What is the SMILES notation for (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide?
The canonical SMILES for (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide is C=C(/C=C(\C=C(/C)C(=O)NC)C(=O)NC1C[C@@H]1CO)Cc1ccccc1.
What is the InChIKey of (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide?
The InChIKey is QBBXAVDDCPPIQX-MXMHQIDHSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(9-16-7-5-4-6-8-16)10-17(11-15(2)20(25)22-3)21(26)23-19-12-18(19)13-24/h4-8,10-11,18-19,24H,1,9,12-13H2,2-3H3,(H,22,25)(H,23,26)/b15-11+,17-10+/t18-,19?/m1/s1.
What are the key properties of (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide?
(E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide has a molecular weight of 354.45 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide is sourced from PubChem (CID 145407043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).