2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide

C25H40N2O — CID 129051313

IUPAC2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=O)C(N)C(C)C)C(C)(C)CCC1
InChIInChI=1S/C25H40N2O/c1-18(2)23(26)24(28)27-17-15-20(4)11-8-10-19(3)13-14-22-21(5)12-9-16-25(22,6)7/h8,10-11,13-15,18,23H,9,12,16-17,26H2,1-7H3,(H,27,28)/b11-8+,14-13+,19-10+,20-15+
InChIKeyBHKWIZHXNKZDRG-FYOPFYCYSA-N
MW384.61 g/mol
LogP5.62
Rot. Bonds8

About 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide

2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide (PubChem CID 129051313) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide
PubChem CID129051313
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=O)C(N)C(C)C)C(C)(C)CCC1
InChIInChI=1S/C25H40N2O/c1-18(2)23(26)24(28)27-17-15-20(4)11-8-10-19(3)13-14-22-21(5)12-9-16-25(22,6)7/h8,10-11,13-15,18,23H,9,12,16-17,26H2,1-7H3,(H,27,28)/b11-8+,14-13+,19-10+,20-15+
InChIKeyBHKWIZHXNKZDRG-FYOPFYCYSA-N
XLogP5.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide with MolForge

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Related Compounds

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-4-methylpentanoic acid
CID 164913356
2-aminoacetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 129051322
3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 25029156
2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
CID 54106493
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
1-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaen-2-ol
CID 87281205
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 173290118
(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175184184
(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide (CID 129051313) is 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=O)C(N)C(C)C)C(C)(C)CCC1.
What is the InChIKey of 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide?
The InChIKey is BHKWIZHXNKZDRG-FYOPFYCYSA-N. The full InChI is InChI=1S/C25H40N2O/c1-18(2)23(26)24(28)27-17-15-20(4)11-8-10-19(3)13-14-22-21(5)12-9-16-25(22,6)7/h8,10-11,13-15,18,23H,9,12,16-17,26H2,1-7H3,(H,27,28)/b11-8+,14-13+,19-10+,20-15+.
What are the key properties of 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide?
2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide has a molecular weight of 384.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-methylbutanamide is sourced from PubChem (CID 129051313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).