[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

C26H41NO2 — CID 129239353

IUPAC[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
InChIInChI=1S/C26H41NO2/c1-22-11-10-19-27(22)26(28)25-17-15-23(16-18-25)12-6-3-2-4-9-20-29-21-24-13-7-5-8-14-24/h15-18,22,24H,2-14,19-21H2,1H3/t22-/m1/s1
InChIKeyFANRHURTPGPFFC-JOCHJYFZSA-N
MW399.62 g/mol
LogP6.40
Rot. Bonds11

About [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 129239353) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
PubChem CID129239353
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
InChIInChI=1S/C26H41NO2/c1-22-11-10-19-27(22)26(28)25-17-15-23(16-18-25)12-6-3-2-4-9-20-29-21-24-13-7-5-8-14-24/h15-18,22,24H,2-14,19-21H2,1H3/t22-/m1/s1
InChIKeyFANRHURTPGPFFC-JOCHJYFZSA-N
XLogP6.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-aminoethenyl)pyrrolidin-1-yl]-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-dodecylphenyl)methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-undecylphenyl)methanone;1-[4-(9-cyclohexylnonyl)benzoyl]pyrrolidine-2-carboximidamide
CID 158954415
(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide
CID 70792439
(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122
[4-(9-cyclohexylnonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 70792444
[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18354764
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
[4-[(4-methoxyphenoxy)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 122195788
1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone
CID 158184364
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
CID 67025841
4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
CID 122033520

Frequently Asked Questions

What is the IUPAC name of [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (CID 129239353) is [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is C[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1.
What is the InChIKey of [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is FANRHURTPGPFFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H41NO2/c1-22-11-10-19-27(22)26(28)25-17-15-23(16-18-25)12-6-3-2-4-9-20-29-21-24-13-7-5-8-14-24/h15-18,22,24H,2-14,19-21H2,1H3/t22-/m1/s1.
What are the key properties of [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 399.62 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 129239353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).