(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C18H26ClN3O — CID 122145539

IUPAC(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C18H26ClN3O/c1-15-14-16(19)4-5-17(15)18(23)22-12-10-21(11-13-22)9-8-20-6-2-3-7-20/h4-5,14H,2-3,6-13H2,1H3
InChIKeyIQGYZAUNHYAZFZ-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.50
Rot. Bonds4

About (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 122145539) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID122145539
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C18H26ClN3O/c1-15-14-16(19)4-5-17(15)18(23)22-12-10-21(11-13-22)9-8-20-6-2-3-7-20/h4-5,14H,2-3,6-13H2,1H3
InChIKeyIQGYZAUNHYAZFZ-UHFFFAOYSA-N
XLogP2.50
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91790736
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
1-[5-chloro-2-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 30739774
[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 63395254
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110603511
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
(2,4-dichlorophenyl)-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 52541764
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 122145539) is (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is Cc1cc(Cl)ccc1C(=O)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is IQGYZAUNHYAZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-15-14-16(19)4-5-17(15)18(23)22-12-10-21(11-13-22)9-8-20-6-2-3-7-20/h4-5,14H,2-3,6-13H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 335.88 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122145539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).