[(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate

C21H34N2O3 — CID 67573080

IUPAC[(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate
SMILESCCCCN(CCCC)[C@@H]1CCCC[C@@]1(Cc1cccnc1)OC(=O)O
InChIInChI=1S/C21H34N2O3/c1-3-5-14-23(15-6-4-2)19-11-7-8-12-21(19,26-20(24)25)16-18-10-9-13-22-17-18/h9-10,13,17,19H,3-8,11-12,14-16H2,1-2H3,(H,24,25)/t19-,21+/m1/s1
InChIKeyKYUCOXZYIYMTIO-CTNGQTDRSA-N
MW362.51 g/mol
LogP4.90
Rot. Bonds10

About [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate

[(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate (PubChem CID 67573080) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate
PubChem CID67573080
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name[(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate
SMILESCCCCN(CCCC)[C@@H]1CCCC[C@@]1(Cc1cccnc1)OC(=O)O
InChIInChI=1S/C21H34N2O3/c1-3-5-14-23(15-6-4-2)19-11-7-8-12-21(19,26-20(24)25)16-18-10-9-13-22-17-18/h9-10,13,17,19H,3-8,11-12,14-16H2,1-2H3,(H,24,25)/t19-,21+/m1/s1
InChIKeyKYUCOXZYIYMTIO-CTNGQTDRSA-N
XLogP4.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl N-methyl-N-(pyridin-3-ylmethyl)carbamate
CID 112738794
4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 79425432
N-butyl-N-methyl-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3151173
2-phenyl-1-(pyridin-3-ylmethyl)cyclohexan-1-ol
CID 104735628
2-tert-butyl-1-(pyridin-3-ylmethyl)cyclohexan-1-ol
CID 104735626
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
1-(1-methoxycycloheptyl)-2-pyridin-3-ylethanone
CID 116750546
2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 114990010
(2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
CID 134697254
benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate
CID 174606839
1-pentyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine
CID 70482960
2-[cycloheptyl(pyridin-3-ylmethyl)amino]acetic acid
CID 46993000

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate?
The IUPAC name of [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate (CID 67573080) is [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate.
What is the SMILES notation for [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate?
The canonical SMILES for [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate is CCCCN(CCCC)[C@@H]1CCCC[C@@]1(Cc1cccnc1)OC(=O)O.
What is the InChIKey of [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate?
The InChIKey is KYUCOXZYIYMTIO-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-3-5-14-23(15-6-4-2)19-11-7-8-12-21(19,26-20(24)25)16-18-10-9-13-22-17-18/h9-10,13,17,19H,3-8,11-12,14-16H2,1-2H3,(H,24,25)/t19-,21+/m1/s1.
What are the key properties of [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate?
[(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate has a molecular weight of 362.51 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(dibutylamino)-1-(pyridin-3-ylmethyl)cyclohexyl] hydrogen carbonate is sourced from PubChem (CID 67573080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).