(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C19H28ClN3O3 — CID 120998089

IUPAC(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(N3CCNCC3)C2)cc1OC
InChIInChI=1S/C19H28ClN3O3/c1-3-10-26-18-16(20)11-14(12-17(18)25-2)19(24)23-7-4-15(13-23)22-8-5-21-6-9-22/h11-12,15,21H,3-10,13H2,1-2H3
InChIKeyROEUXNWLSWKLSU-UHFFFAOYSA-N
MW381.90 g/mol
LogP2.26
Rot. Bonds6

About (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120998089) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120998089
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(N3CCNCC3)C2)cc1OC
InChIInChI=1S/C19H28ClN3O3/c1-3-10-26-18-16(20)11-14(12-17(18)25-2)19(24)23-7-4-15(13-23)22-8-5-21-6-9-22/h11-12,15,21H,3-10,13H2,1-2H3
InChIKeyROEUXNWLSWKLSU-UHFFFAOYSA-N
XLogP2.26
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996854
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636050
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
CID 120815276
4-(3-chloro-5-methoxy-4-propoxybenzoyl)morpholine-2-carboxylic acid
CID 119239798
3-[1-(3-chloro-5-methoxy-4-propoxybenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55432764
[1-(3-chloro-5-methoxy-4-propoxybenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 60552365
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997526

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120998089) is (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is CCCOc1c(Cl)cc(C(=O)N2CCC(N3CCNCC3)C2)cc1OC.
What is the InChIKey of (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is ROEUXNWLSWKLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-3-10-26-18-16(20)11-14(12-17(18)25-2)19(24)23-7-4-15(13-23)22-8-5-21-6-9-22/h11-12,15,21H,3-10,13H2,1-2H3.
What are the key properties of (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 381.90 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120998089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).