N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide

C27H37NO — CID 21275511

IUPACN-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide
SMILESCCCCNC(=O)c1ccc(/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C27H37NO/c1-6-7-20-28-26(29)24-16-14-23(15-17-24)12-8-10-21(2)13-18-25-22(3)11-9-19-27(25,4)5/h8,10,12-18H,6-7,9,11,19-20H2,1-5H3,(H,28,29)/b12-8+,18-13+,21-10+
InChIKeyPMQVXKDSSVJXHS-XQVBYQDUSA-N
MW391.60 g/mol
LogP7.26
Rot. Bonds8

About N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide

N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide (PubChem CID 21275511) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide
PubChem CID21275511
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC NameN-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide
SMILESCCCCNC(=O)c1ccc(/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C27H37NO/c1-6-7-20-28-26(29)24-16-14-23(15-17-24)12-8-10-21(2)13-18-25-22(3)11-9-19-27(25,4)5/h8,10,12-18H,6-7,9,11,19-20H2,1-5H3,(H,28,29)/b12-8+,18-13+,21-10+
InChIKeyPMQVXKDSSVJXHS-XQVBYQDUSA-N
XLogP7.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
CID 54048073
4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid
CID 72731073
(2E,4E,6E,8E)-N-hexadecyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 11785768
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide
CID 88696133
(2E,4E,6E,8E)-N-(4-hydroxybutyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 6505796
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(2E,4Z,6Z,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175557867
tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)
CID 101243412
[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
CID 102027555
(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraene-1,2-diol
CID 174671304

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide?
The IUPAC name of N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide (CID 21275511) is N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide.
What is the SMILES notation for N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide?
The canonical SMILES for N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide is CCCCNC(=O)c1ccc(/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide?
The InChIKey is PMQVXKDSSVJXHS-XQVBYQDUSA-N. The full InChI is InChI=1S/C27H37NO/c1-6-7-20-28-26(29)24-16-14-23(15-17-24)12-8-10-21(2)13-18-25-22(3)11-9-19-27(25,4)5/h8,10,12-18H,6-7,9,11,19-20H2,1-5H3,(H,28,29)/b12-8+,18-13+,21-10+.
What are the key properties of N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide?
N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide has a molecular weight of 391.60 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide is sourced from PubChem (CID 21275511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).