(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

C16H22N2O — CID 110441496

IUPAC(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCC(N3CCCC3)C2)c1
InChIInChI=1S/C16H22N2O/c1-13-5-4-6-14(11-13)16(19)18-10-7-15(12-18)17-8-2-3-9-17/h4-6,11,15H,2-3,7-10,12H2,1H3
InChIKeyWGRXNVUVXWJGST-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.31
Rot. Bonds2

About (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 110441496) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID110441496
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCC(N3CCCC3)C2)c1
InChIInChI=1S/C16H22N2O/c1-13-5-4-6-14(11-13)16(19)18-10-7-15(12-18)17-8-2-3-9-17/h4-6,11,15H,2-3,7-10,12H2,1H3
InChIKeyWGRXNVUVXWJGST-UHFFFAOYSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868
[3-(aminomethyl)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168351
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114682944
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 163339005
N-cyclopropyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42395399
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 110441496) is (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is Cc1cccc(C(=O)N2CCC(N3CCCC3)C2)c1.
What is the InChIKey of (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is WGRXNVUVXWJGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-5-4-6-14(11-13)16(19)18-10-7-15(12-18)17-8-2-3-9-17/h4-6,11,15H,2-3,7-10,12H2,1H3.
What are the key properties of (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 258.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 110441496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).