[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone

C20H32N2O — CID 130399840

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone
SMILESCCCC(C)(C)c1ccc(C(=O)N2CC[C@H](N(C)C)C2)cc1C
InChIInChI=1S/C20H32N2O/c1-7-11-20(3,4)18-9-8-16(13-15(18)2)19(23)22-12-10-17(14-22)21(5)6/h8-9,13,17H,7,10-12,14H2,1-6H3/t17-/m0/s1
InChIKeyKSIPKIUXOLSDCH-KRWDZBQOSA-N
MW316.49 g/mol
LogP3.85
Rot. Bonds5

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone (PubChem CID 130399840) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone
PubChem CID130399840
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone
SMILESCCCC(C)(C)c1ccc(C(=O)N2CC[C@H](N(C)C)C2)cc1C
InChIInChI=1S/C20H32N2O/c1-7-11-20(3,4)18-9-8-16(13-15(18)2)19(23)22-12-10-17(14-22)21(5)6/h8-9,13,17H,7,10-12,14H2,1-6H3/t17-/m0/s1
InChIKeyKSIPKIUXOLSDCH-KRWDZBQOSA-N
XLogP3.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595
[3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone
CID 172646765
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[3-methyl-4-(propylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 63213608
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone (CID 130399840) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone is CCCC(C)(C)c1ccc(C(=O)N2CC[C@H](N(C)C)C2)cc1C.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone?
The InChIKey is KSIPKIUXOLSDCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N2O/c1-7-11-20(3,4)18-9-8-16(13-15(18)2)19(23)22-12-10-17(14-22)21(5)6/h8-9,13,17H,7,10-12,14H2,1-6H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone has a molecular weight of 316.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone is sourced from PubChem (CID 130399840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).