(4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate

C20H34N2O2 — CID 20524837

IUPAC(4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate
SMILESCCCCCCNC1CCC(C(=O)OC2CCC(C#N)CC2)CC1
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-14-22-18-10-8-17(9-11-18)20(23)24-19-12-6-16(15-21)7-13-19/h16-19,22H,2-14H2,1H3
InChIKeyYAMBSRQASQEFTH-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.34
Rot. Bonds8

About (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate

(4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate (PubChem CID 20524837) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate
PubChem CID20524837
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name(4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate
SMILESCCCCCCNC1CCC(C(=O)OC2CCC(C#N)CC2)CC1
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-14-22-18-10-8-17(9-11-18)20(23)24-19-12-6-16(15-21)7-13-19/h16-19,22H,2-14H2,1H3
InChIKeyYAMBSRQASQEFTH-UHFFFAOYSA-N
XLogP4.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(butylamino)cyclohexyl] 4-bromocyclohexane-1-carboxylate
CID 20524811
4-(butylamino)cyclohexane-1-carbonitrile;ethane
CID 142246575
(4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 90054944
4-(pentylamino)cyclohexane-1-carboxylic acid
CID 60810044
(4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57157973
4-chloro-N-decylcyclohexan-1-amine
CID 65024074
4-chloro-N-hexylcyclohexan-1-amine
CID 65024365
4-chloro-N-octylcyclohexan-1-amine
CID 65023952
[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate
CID 57187482
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912

Frequently Asked Questions

What is the IUPAC name of (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate?
The IUPAC name of (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate (CID 20524837) is (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate is CCCCCCNC1CCC(C(=O)OC2CCC(C#N)CC2)CC1.
What is the InChIKey of (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate?
The InChIKey is YAMBSRQASQEFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-2-3-4-5-14-22-18-10-8-17(9-11-18)20(23)24-19-12-6-16(15-21)7-13-19/h16-19,22H,2-14H2,1H3.
What are the key properties of (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate?
(4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate has a molecular weight of 334.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanocyclohexyl) 4-(hexylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 20524837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).