2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol

C30H37NO3 — CID 40914225

IUPAC2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol
SMILESCOc1ccc(C2(CN(C)CC[C@@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC
InChIInChI=1S/C30H37NO3/c1-31(20-17-25(23-11-5-4-6-12-23)26-13-7-8-14-27(26)32)22-30(18-9-10-19-30)24-15-16-28(33-2)29(21-24)34-3/h4-8,11-16,21,25,32H,9-10,17-20,22H2,1-3H3/t25-/m0/s1
InChIKeyAWGOZTQYTOGBDK-VWLOTQADSA-N
MW459.63 g/mol
LogP6.38
Rot. Bonds10

About 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol

2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol (PubChem CID 40914225) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol.

Molecular Properties

Compound Name2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol
PubChem CID40914225
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol
SMILESCOc1ccc(C2(CN(C)CC[C@@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC
InChIInChI=1S/C30H37NO3/c1-31(20-17-25(23-11-5-4-6-12-23)26-13-7-8-14-27(26)32)22-30(18-9-10-19-30)24-15-16-28(33-2)29(21-24)34-3/h4-8,11-16,21,25,32H,9-10,17-20,22H2,1-3H3/t25-/m0/s1
InChIKeyAWGOZTQYTOGBDK-VWLOTQADSA-N
XLogP6.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol with MolForge

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Related Compounds

N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 2870147
(2R)-1-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 7088125
(3R)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 30038082
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
(3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide
CID 125431533
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]propan-2-amine
CID 62594582
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]benzenesulfonamide
CID 1114580
3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
CID 111580985
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide
CID 110621403
2-amino-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]acetamide;hydrochloride
CID 119325911
(3R)-3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
CID 67440218

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol?
The IUPAC name of 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol (CID 40914225) is 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol.
What is the SMILES notation for 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol?
The canonical SMILES for 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol is COc1ccc(C2(CN(C)CC[C@@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC.
What is the InChIKey of 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol?
The InChIKey is AWGOZTQYTOGBDK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H37NO3/c1-31(20-17-25(23-11-5-4-6-12-23)26-13-7-8-14-27(26)32)22-30(18-9-10-19-30)24-15-16-28(33-2)29(21-24)34-3/h4-8,11-16,21,25,32H,9-10,17-20,22H2,1-3H3/t25-/m0/s1.
What are the key properties of 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol?
2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol has a molecular weight of 459.63 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl-methylamino]-1-phenylpropyl]phenol is sourced from PubChem (CID 40914225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).