[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea

C18H27ClN4O2 — CID 9183309

IUPAC[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN4O2/c1-3-13(2)16(21-18(20)25)17(24)23-9-7-22(8-10-23)12-14-5-4-6-15(19)11-14/h4-6,11,13,16H,3,7-10,12H2,1-2H3,(H3,20,21,25)/t13-,16-/m0/s1
InChIKeyAVQPNOQOZYIGPC-BBRMVZONSA-N
MW366.89 g/mol
LogP2.07
Rot. Bonds6

About [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea

[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea (PubChem CID 9183309) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
PubChem CID9183309
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN4O2/c1-3-13(2)16(21-18(20)25)17(24)23-9-7-22(8-10-23)12-14-5-4-6-15(19)11-14/h4-6,11,13,16H,3,7-10,12H2,1-2H3,(H3,20,21,25)/t13-,16-/m0/s1
InChIKeyAVQPNOQOZYIGPC-BBRMVZONSA-N
XLogP2.07
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea with MolForge

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Related Compounds

methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
CID 42707392
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 3957835
[3-methyl-1-oxo-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]butan-2-yl]urea
CID 51177681
N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55928827
[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea
CID 9069747
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea (CID 9183309) is [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea is CC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea?
The InChIKey is AVQPNOQOZYIGPC-BBRMVZONSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-3-13(2)16(21-18(20)25)17(24)23-9-7-22(8-10-23)12-14-5-4-6-15(19)11-14/h4-6,11,13,16H,3,7-10,12H2,1-2H3,(H3,20,21,25)/t13-,16-/m0/s1.
What are the key properties of [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea?
[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea has a molecular weight of 366.89 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 9183309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).