[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C22H25ClN2O2 — CID 8968410

IUPAC[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)c1C
InChIInChI=1S/C22H25ClN2O2/c1-15-4-3-5-20(16(15)2)24-8-10-25(11-9-24)22(26)18-12-17-13-19(23)6-7-21(17)27-14-18/h3-7,13,18H,8-12,14H2,1-2H3/t18-/m0/s1
InChIKeyCSPZBOJAHQUXPH-SFHVURJKSA-N
MW384.91 g/mol
LogP3.86
Rot. Bonds2

About [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 8968410) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID8968410
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)c1C
InChIInChI=1S/C22H25ClN2O2/c1-15-4-3-5-20(16(15)2)24-8-10-25(11-9-24)22(26)18-12-17-13-19(23)6-7-21(17)27-14-18/h3-7,13,18H,8-12,14H2,1-2H3/t18-/m0/s1
InChIKeyCSPZBOJAHQUXPH-SFHVURJKSA-N
XLogP3.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 8967651
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
CID 22578171
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17417053
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9088245
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methanone
CID 55617761
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483122
3,4-dihydro-2H-chromen-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 134022339
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 120657795

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 8968410) is [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)c1C.
What is the InChIKey of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is CSPZBOJAHQUXPH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-15-4-3-5-20(16(15)2)24-8-10-25(11-9-24)22(26)18-12-17-13-19(23)6-7-21(17)27-14-18/h3-7,13,18H,8-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 384.91 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 8968410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).