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

C18H27ClN4O2 — CID 110285689

IUPAC1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C18H27ClN4O2/c1-13(2)12-16(17(24)23-10-8-22(3)9-11-23)21-18(25)20-15-6-4-14(19)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H2,20,21,25)/t16-/m0/s1
InChIKeyMJGZJHJIIYAHFA-INIZCTEOSA-N
MW366.89 g/mol
LogP2.65
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea (PubChem CID 110285689) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
PubChem CID110285689
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C18H27ClN4O2/c1-13(2)12-16(17(24)23-10-8-22(3)9-11-23)21-18(25)20-15-6-4-14(19)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H2,20,21,25)/t16-/m0/s1
InChIKeyMJGZJHJIIYAHFA-INIZCTEOSA-N
XLogP2.65
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
2-methyl-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide
CID 110285648
[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 60634818
1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 23630195
4-chloro-N-[4-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pentan-2-yl]benzamide
CID 55469448
1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)urea
CID 3626403
1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]urea
CID 110348760
4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 9254267
N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 3388136
4-chloro-N-[(2R)-4-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 9152960
3-fluoro-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 110285662
N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 110285714

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea (CID 110285689) is 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea is CC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea?
The InChIKey is MJGZJHJIIYAHFA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-13(2)12-16(17(24)23-10-8-22(3)9-11-23)21-18(25)20-15-6-4-14(19)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H2,20,21,25)/t16-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea has a molecular weight of 366.89 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea is sourced from PubChem (CID 110285689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).