(3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C22H28ClN3O3 — CID 102561633

IUPAC(3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(Cc3cccnc3)CC2C)cc1OC
InChIInChI=1S/C22H28ClN3O3/c1-4-10-29-21-19(23)11-18(12-20(21)28-3)22(27)26-9-8-25(14-16(26)2)15-17-6-5-7-24-13-17/h5-7,11-13,16H,4,8-10,14-15H2,1-3H3
InChIKeyQUWLUEXHYPDZCT-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.88
Rot. Bonds7

About (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

(3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 102561633) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID102561633
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name(3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(Cc3cccnc3)CC2C)cc1OC
InChIInChI=1S/C22H28ClN3O3/c1-4-10-29-21-19(23)11-18(12-20(21)28-3)22(27)26-9-8-25(14-16(26)2)15-17-6-5-7-24-13-17/h5-7,11-13,16H,4,8-10,14-15H2,1-3H3
InChIKeyQUWLUEXHYPDZCT-UHFFFAOYSA-N
XLogP3.88
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 16671311
[4-(dimethylamino)-2-pyridinyl]-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 100653469
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
(2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 51593320
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
methyl 3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682617
1-[(2R)-2-(2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 124955238
(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572680
2H-benzotriazol-4-yl-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 100650537
(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572679

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 102561633) is (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is CCCOc1c(Cl)cc(C(=O)N2CCN(Cc3cccnc3)CC2C)cc1OC.
What is the InChIKey of (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is QUWLUEXHYPDZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-4-10-29-21-19(23)11-18(12-20(21)28-3)22(27)26-9-8-25(14-16(26)2)15-17-6-5-7-24-13-17/h5-7,11-13,16H,4,8-10,14-15H2,1-3H3.
What are the key properties of (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
(3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 417.94 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxy-4-propoxyphenyl)-[2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 102561633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).