3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide

C30H52FN3O3 — CID 143215121

IUPAC3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide
SMILESCNCCCC1CCCCC1.COCCCCC(O)(c1cccc(C)c1F)C1CCCCN(C(N)=O)C1
InChIInChI=1S/C20H31FN2O3.C10H21N/c1-15-8-7-10-17(18(15)21)20(25,11-4-6-13-26-2)16-9-3-5-12-23(14-16)19(22)24;1-11-9-5-8-10-6-3-2-4-7-10/h7-8,10,16,25H,3-6,9,11-14H2,1-2H3,(H2,22,24);10-11H,2-9H2,1H3
InChIKeyPXGYLSJZRLVSAW-UHFFFAOYSA-N
MW521.76 g/mol
LogP5.89
Rot. Bonds11

About 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide

3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide (PubChem CID 143215121) has the molecular formula C30H52FN3O3 and a molecular weight of 521.76 g/mol. Its IUPAC name is 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide
PubChem CID143215121
Molecular FormulaC30H52FN3O3
Molecular Weight521.76 g/mol
Exact Mass521.40
IUPAC Name3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide
SMILESCNCCCC1CCCCC1.COCCCCC(O)(c1cccc(C)c1F)C1CCCCN(C(N)=O)C1
InChIInChI=1S/C20H31FN2O3.C10H21N/c1-15-8-7-10-17(18(15)21)20(25,11-4-6-13-26-2)16-9-3-5-12-23(14-16)19(22)24;1-11-9-5-8-10-6-3-2-4-7-10/h7-8,10,16,25H,3-6,9,11-14H2,1-2H3,(H2,22,24);10-11H,2-9H2,1H3
InChIKeyPXGYLSJZRLVSAW-UHFFFAOYSA-N
XLogP5.89
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.76
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67188538
(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 58247109
[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 25110638
(3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67190461
N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67192845
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67189868
3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 87847381
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67191912
3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 143215292
3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191182
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 59383037
(3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67192398

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide?
The IUPAC name of 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide (CID 143215121) is 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide is CNCCCC1CCCCC1.COCCCCC(O)(c1cccc(C)c1F)C1CCCCN(C(N)=O)C1.
What is the InChIKey of 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide?
The InChIKey is PXGYLSJZRLVSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O3.C10H21N/c1-15-8-7-10-17(18(15)21)20(25,11-4-6-13-26-2)16-9-3-5-12-23(14-16)19(22)24;1-11-9-5-8-10-6-3-2-4-7-10/h7-8,10,16,25H,3-6,9,11-14H2,1-2H3,(H2,22,24);10-11H,2-9H2,1H3.
What are the key properties of 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide?
3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide has a molecular weight of 521.76 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-methylpropan-1-amine;3-[1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]azepane-1-carboxamide is sourced from PubChem (CID 143215121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).