N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide

C24H38N2O2 — CID 90362693

IUPACN-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide
SMILESC=C/C(=C\C1=CCC(C(=O)NC(CC)CCC)C=C1)C(=O)NCCCCCC
InChIInChI=1S/C24H38N2O2/c1-5-9-10-11-17-25-23(27)20(7-3)18-19-13-15-21(16-14-19)24(28)26-22(8-4)12-6-2/h7,13-15,18,21-22H,3,5-6,8-12,16-17H2,1-2,4H3,(H,25,27)(H,26,28)/b20-18+
InChIKeyKTIKEJRVBMQCNH-CZIZESTLSA-N
MW386.58 g/mol
LogP4.99
Rot. Bonds13

About N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide

N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 90362693) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID90362693
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC NameN-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide
SMILESC=C/C(=C\C1=CCC(C(=O)NC(CC)CCC)C=C1)C(=O)NCCCCCC
InChIInChI=1S/C24H38N2O2/c1-5-9-10-11-17-25-23(27)20(7-3)18-19-13-15-21(16-14-19)24(28)26-22(8-4)12-6-2/h7,13-15,18,21-22H,3,5-6,8-12,16-17H2,1-2,4H3,(H,25,27)(H,26,28)/b20-18+
InChIKeyKTIKEJRVBMQCNH-CZIZESTLSA-N
XLogP4.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide (CID 90362693) is N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide is C=C/C(=C\C1=CCC(C(=O)NC(CC)CCC)C=C1)C(=O)NCCCCCC.
What is the InChIKey of N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is KTIKEJRVBMQCNH-CZIZESTLSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-5-9-10-11-17-25-23(27)20(7-3)18-19-13-15-21(16-14-19)24(28)26-22(8-4)12-6-2/h7,13-15,18,21-22H,3,5-6,8-12,16-17H2,1-2,4H3,(H,25,27)(H,26,28)/b20-18+.
What are the key properties of N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide?
N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 386.58 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-4-[(1E)-2-(hexylcarbamoyl)buta-1,3-dienyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 90362693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).