trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide

C20H32N2O3 — CID 100778472

IUPACtrans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)[C@]2(OCCC)CCC[C@@H](C)C2)cn1
InChIInChI=1S/C20H32N2O3/c1-4-6-13-24-18-10-9-17(15-21-18)22-19(23)20(25-12-5-2)11-7-8-16(3)14-20/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,23)/t16-,20+/m1/s1
InChIKeySPASZNDRDMZJKO-UZLBHIALSA-N
MW348.49 g/mol
LogP4.57
Rot. Bonds9

About trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide

trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide (PubChem CID 100778472) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
PubChem CID100778472
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametrans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)[C@]2(OCCC)CCC[C@@H](C)C2)cn1
InChIInChI=1S/C20H32N2O3/c1-4-6-13-24-18-10-9-17(15-21-18)22-19(23)20(25-12-5-2)11-7-8-16(3)14-20/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,23)/t16-,20+/m1/s1
InChIKeySPASZNDRDMZJKO-UZLBHIALSA-N
XLogP4.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.57
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

cis-(1R,3R)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100778483
trans-(1R,3S)-N-(6-ethoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100778455
N-[6-(2-ethoxyethoxy)-3-pyridinyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133205965
cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide
CID 100777116
cis-(1S,3S)-3-methyl-1-propoxy-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100714327
trans-(1S,3R)-1-ethoxy-N-(6-methoxy-3-pyridinyl)-3-methylcyclohexane-1-carboxamide
CID 100777074
cis-(1S,3S)-1-methoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide
CID 100775383
N-(6-butoxy-2-methyl-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133205969
N-(6-butoxy-3-pyridinyl)-1-methoxycyclopentane-1-carboxamide
CID 100775055
trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100714548
trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100715354
trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100777234

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide (CID 100778472) is trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide is CCCCOc1ccc(NC(=O)[C@]2(OCCC)CCC[C@@H](C)C2)cn1.
What is the InChIKey of trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide?
The InChIKey is SPASZNDRDMZJKO-UZLBHIALSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-6-13-24-18-10-9-17(15-21-18)22-19(23)20(25-12-5-2)11-7-8-16(3)14-20/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,23)/t16-,20+/m1/s1.
What are the key properties of trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide?
trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 100778472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).