[(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea

C21H25ClN4O2 — CID 98684646

IUPAC[(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea
SMILESCN1CCN(C(=O)C[C@@H](NC(N)=O)c2ccccc2Cl)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H25ClN4O2/c1-25-11-12-26(19(14-25)15-7-3-2-4-8-15)20(27)13-18(24-21(23)28)16-9-5-6-10-17(16)22/h2-10,18-19H,11-14H2,1H3,(H3,23,24,28)/t18-,19-/m1/s1
InChIKeyKURDBSUABPTSCX-RTBURBONSA-N
MW400.91 g/mol
LogP2.95
Rot. Bonds5

About [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea

[(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea (PubChem CID 98684646) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea
PubChem CID98684646
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name[(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea
SMILESCN1CCN(C(=O)C[C@@H](NC(N)=O)c2ccccc2Cl)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H25ClN4O2/c1-25-11-12-26(19(14-25)15-7-3-2-4-8-15)20(27)13-18(24-21(23)28)16-9-5-6-10-17(16)22/h2-10,18-19H,11-14H2,1H3,(H3,23,24,28)/t18-,19-/m1/s1
InChIKeyKURDBSUABPTSCX-RTBURBONSA-N
XLogP2.95
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea with MolForge

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Related Compounds

N-[1-(4-chlorophenyl)-3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 42931935
[3-(4-acetylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxopropyl]urea
CID 42997460
N-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 42931938
2-(2-chloroanilino)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 55437702
N-[1-(4-fluorophenyl)-3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 46957784
N-[(2R)-4-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 124816393
2-[(4-methyl-2-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 61181654
5-amino-1-(4-methyl-2-phenylpiperazin-1-yl)hexan-1-one
CID 82846107
(2R)-2-amino-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 54991398
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51924021
1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 51926961
3-amino-2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 106110999

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea?
The IUPAC name of [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea (CID 98684646) is [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea is CN1CCN(C(=O)C[C@@H](NC(N)=O)c2ccccc2Cl)[C@@H](c2ccccc2)C1.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea?
The InChIKey is KURDBSUABPTSCX-RTBURBONSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-25-11-12-26(19(14-25)15-7-3-2-4-8-15)20(27)13-18(24-21(23)28)16-9-5-6-10-17(16)22/h2-10,18-19H,11-14H2,1H3,(H3,23,24,28)/t18-,19-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea?
[(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea has a molecular weight of 400.91 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)-3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 98684646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).