2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide

C35H66N2O2 — CID 122377021

IUPAC2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide
SMILESC=CCCCCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)C(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C35H66N2O2/c1-4-7-10-13-15-17-20-23-30-34(38)36-32-28-24-25-29-33(32)37-35(39)31(26-21-18-12-9-6-3)27-22-19-16-14-11-8-5-2/h4,31-33H,1,5-30H2,2-3H3,(H,36,38)(H,37,39)/t31?,32-,33-/m1/s1
InChIKeyAIAILOZCZLNNHV-HCMUIWFFSA-N
MW546.93 g/mol
LogP9.95
Rot. Bonds26

About 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide

2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide (PubChem CID 122377021) has the molecular formula C35H66N2O2 and a molecular weight of 546.93 g/mol. Its IUPAC name is 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide.

Molecular Properties

Compound Name2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide
PubChem CID122377021
Molecular FormulaC35H66N2O2
Molecular Weight546.93 g/mol
Exact Mass546.51
IUPAC Name2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide
SMILESC=CCCCCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)C(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C35H66N2O2/c1-4-7-10-13-15-17-20-23-30-34(38)36-32-28-24-25-29-33(32)37-35(39)31(26-21-18-12-9-6-3)27-22-19-16-14-11-8-5-2/h4,31-33H,1,5-30H2,2-3H3,(H,36,38)(H,37,39)/t31?,32-,33-/m1/s1
InChIKeyAIAILOZCZLNNHV-HCMUIWFFSA-N
XLogP9.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
2-butyl-N-[(1S,2S)-2-[7-[2-[8-[(1S,2S)-2-(3-butyl-2-oxononyl)cyclohexyl]-7-oxooctyl]-4,5-dioctylcyclohexyl]heptanoylamino]cyclohexyl]octanamide
CID 123155855
N-[(1R,2R)-2-acetamidocyclohexyl]dodecanamide
CID 158939000
(Z)-N-[(1S,2R)-2-[[(14Z)-tricosa-1,14-dien-2-yl]amino]cyclopentyl]docos-13-enamide
CID 89399907
12-hydroxy-N-[(1S,2R)-2-[7-[3-[7-[[(1S,2R)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]amino]-7-oxoheptyl]-5,7-dioctylcyclooctyl]heptanoylamino]cyclohexyl]octadecanamide
CID 58184284
N-[(1R,2R)-2-[7-[4,5-dioctyl-2-(7-oxoheptyl)cyclohexyl]heptanoylamino]cyclohexyl]-12-hydroxyoctadecanamide
CID 88941525
N-[(1R,2R)-2-aminocyclohexyl]decanamide
CID 103805740
N-(2-bromocyclohexyl)heptanamide
CID 114754026
N-[(1R,2R)-2-aminocyclohexyl]nonanamide
CID 103805764
2-pentyldec-9-enoic acid
CID 175975601
N-heptan-2-ylhept-6-enamide
CID 166754138
12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide
CID 159064476

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide?
The IUPAC name of 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide (CID 122377021) is 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide.
What is the SMILES notation for 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide?
The canonical SMILES for 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide is C=CCCCCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)C(CCCCCCC)CCCCCCCCC.
What is the InChIKey of 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide?
The InChIKey is AIAILOZCZLNNHV-HCMUIWFFSA-N. The full InChI is InChI=1S/C35H66N2O2/c1-4-7-10-13-15-17-20-23-30-34(38)36-32-28-24-25-29-33(32)37-35(39)31(26-21-18-12-9-6-3)27-22-19-16-14-11-8-5-2/h4,31-33H,1,5-30H2,2-3H3,(H,36,38)(H,37,39)/t31?,32-,33-/m1/s1.
What are the key properties of 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide?
2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide has a molecular weight of 546.93 g/mol, XLogP of 9.95, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide is sourced from PubChem (CID 122377021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).