(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone

C16H22N2O — CID 168513476

IUPAC(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)ccc1N1CCCC1
InChIInChI=1S/C16H22N2O/c1-13-12-14(16(19)18-10-4-5-11-18)6-7-15(13)17-8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3
InChIKeyRABWDZFKQAHOAU-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.83
Rot. Bonds2

About (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone

(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 168513476) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID168513476
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)ccc1N1CCCC1
InChIInChI=1S/C16H22N2O/c1-13-12-14(16(19)18-10-4-5-11-18)6-7-15(13)17-8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3
InChIKeyRABWDZFKQAHOAU-UHFFFAOYSA-N
XLogP2.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dimethylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075364
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
(4-bromo-3-methylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 58484693
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
N-ethyl-3-methyl-4-pyrrolidin-1-ylbenzamide
CID 168512289
(3,4-dichlorophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71822759
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
CID 144998488
azepan-1-yl-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 24531727
(4-bromophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 58484623
1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
CID 7685873
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone (CID 168513476) is (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone is Cc1cc(C(=O)N2CCCC2)ccc1N1CCCC1.
What is the InChIKey of (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is RABWDZFKQAHOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-12-14(16(19)18-10-4-5-11-18)6-7-15(13)17-8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone?
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 258.36 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 168513476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).