[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone

C21H23ClN2O — CID 35280818

IUPAC[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClN2O/c22-20-9-5-4-8-17(20)15-23-10-12-24(13-11-23)21(25)19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2/t18-,19-/m1/s1
InChIKeyJKHIEEJUWLBWRF-RTBURBONSA-N
MW354.88 g/mol
LogP3.79
Rot. Bonds4

About [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone (PubChem CID 35280818) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
PubChem CID35280818
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClN2O/c22-20-9-5-4-8-17(20)15-23-10-12-24(13-11-23)21(25)19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2/t18-,19-/m1/s1
InChIKeyJKHIEEJUWLBWRF-RTBURBONSA-N
XLogP3.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-chlorophenyl)cyclopropyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294877
[2-(4-chlorophenyl)cyclopropyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327388
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
[(1S,2S)-2-phenylcyclopropyl]-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 95582058
(2-phenylcyclopropyl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56819682
2-[4-(2-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 56820036
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110281141
2-naphthalen-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896738
(1R,2S,3S,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724328
(1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706371
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone (CID 35280818) is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone is O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The InChIKey is JKHIEEJUWLBWRF-RTBURBONSA-N. The full InChI is InChI=1S/C21H23ClN2O/c22-20-9-5-4-8-17(20)15-23-10-12-24(13-11-23)21(25)19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2/t18-,19-/m1/s1.
What are the key properties of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone has a molecular weight of 354.88 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 35280818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).