cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone

C31H44N2O2 — CID 134532572

IUPACcyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
SMILESCCC(CC)Cc1ccc(OC)c(CNC2CCN(C(=O)C3CCCCC3)C2c2ccccc2)c1
InChIInChI=1S/C31H44N2O2/c1-4-23(5-2)20-24-16-17-29(35-3)27(21-24)22-32-28-18-19-33(30(28)25-12-8-6-9-13-25)31(34)26-14-10-7-11-15-26/h6,8-9,12-13,16-17,21,23,26,28,30,32H,4-5,7,10-11,14-15,18-20,22H2,1-3H3
InChIKeyMWMHADYUEDNEBI-UHFFFAOYSA-N
MW476.71 g/mol
LogP6.69
Rot. Bonds10

About cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone

cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone (PubChem CID 134532572) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
PubChem CID134532572
Molecular FormulaC31H44N2O2
Molecular Weight476.71 g/mol
Exact Mass476.34
IUPAC Namecyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
SMILESCCC(CC)Cc1ccc(OC)c(CNC2CCN(C(=O)C3CCCCC3)C2c2ccccc2)c1
InChIInChI=1S/C31H44N2O2/c1-4-23(5-2)20-24-16-17-29(35-3)27(21-24)22-32-28-18-19-33(30(28)25-12-8-6-9-13-25)31(34)26-14-10-7-11-15-26/h6,8-9,12-13,16-17,21,23,26,28,30,32H,4-5,7,10-11,14-15,18-20,22H2,1-3H3
InChIKeyMWMHADYUEDNEBI-UHFFFAOYSA-N
XLogP6.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl-[3-[(5-cyclopentyl-2-methoxyphenyl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532428
cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532747
1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 159497901
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-phenylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858317
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105
tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70137423
1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate
CID 57122200
tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001040
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(furan-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858632
tert-butyl (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001735

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone (CID 134532572) is cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone is CCC(CC)Cc1ccc(OC)c(CNC2CCN(C(=O)C3CCCCC3)C2c2ccccc2)c1.
What is the InChIKey of cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone?
The InChIKey is MWMHADYUEDNEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-4-23(5-2)20-24-16-17-29(35-3)27(21-24)22-32-28-18-19-33(30(28)25-12-8-6-9-13-25)31(34)26-14-10-7-11-15-26/h6,8-9,12-13,16-17,21,23,26,28,30,32H,4-5,7,10-11,14-15,18-20,22H2,1-3H3.
What are the key properties of cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone?
cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone has a molecular weight of 476.71 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134532572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).