(2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C20H34N2O — CID 143527450

IUPAC(2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESC=C/C=C(\C=C/C)C(N)CNC(=O)C1CC(C)CC[C@H]1C(C)C
InChIInChI=1S/C20H34N2O/c1-6-8-16(9-7-2)19(21)13-22-20(23)18-12-15(5)10-11-17(18)14(3)4/h6-9,14-15,17-19H,1,10-13,21H2,2-5H3,(H,22,23)/b9-7-,16-8+/t15?,17-,18?,19?/m0/s1
InChIKeyWPJMYHOEPHGJIM-JFYFKMEFSA-N
MW318.51 g/mol
LogP3.83
Rot. Bonds7

About (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 143527450) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID143527450
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name(2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESC=C/C=C(\C=C/C)C(N)CNC(=O)C1CC(C)CC[C@H]1C(C)C
InChIInChI=1S/C20H34N2O/c1-6-8-16(9-7-2)19(21)13-22-20(23)18-12-15(5)10-11-17(18)14(3)4/h6-9,14-15,17-19H,1,10-13,21H2,2-5H3,(H,22,23)/b9-7-,16-8+/t15?,17-,18?,19?/m0/s1
InChIKeyWPJMYHOEPHGJIM-JFYFKMEFSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 143527450) is (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is C=C/C=C(\C=C/C)C(N)CNC(=O)C1CC(C)CC[C@H]1C(C)C.
What is the InChIKey of (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is WPJMYHOEPHGJIM-JFYFKMEFSA-N. The full InChI is InChI=1S/C20H34N2O/c1-6-8-16(9-7-2)19(21)13-22-20(23)18-12-15(5)10-11-17(18)14(3)4/h6-9,14-15,17-19H,1,10-13,21H2,2-5H3,(H,22,23)/b9-7-,16-8+/t15?,17-,18?,19?/m0/s1.
What are the key properties of (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 318.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3E)-2-amino-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 143527450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).