1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea

C16H25ClN4O — CID 95313168

IUPAC1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCc1ccc(NC(=O)N[C@H](C)CN2CCN(C)CC2)cc1Cl
InChIInChI=1S/C16H25ClN4O/c1-12-4-5-14(10-15(12)17)19-16(22)18-13(2)11-21-8-6-20(3)7-9-21/h4-5,10,13H,6-9,11H2,1-3H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyGKROLXFRCUOUGX-CYBMUJFWSA-N
MW324.86 g/mol
LogP2.41
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea

1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea (PubChem CID 95313168) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
PubChem CID95313168
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCc1ccc(NC(=O)N[C@H](C)CN2CCN(C)CC2)cc1Cl
InChIInChI=1S/C16H25ClN4O/c1-12-4-5-14(10-15(12)17)19-16(22)18-13(2)11-21-8-6-20(3)7-9-21/h4-5,10,13H,6-9,11H2,1-3H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyGKROLXFRCUOUGX-CYBMUJFWSA-N
XLogP2.41
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313273
3,4-dichloro-N-[3-hydroxy-4-[1-(4-methylpiperazin-1-yl)propan-2-ylcarbamoyl]phenyl]benzamide
CID 146097559
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 127038916
2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 47112271
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
CID 94078542
1-(3-chloro-4-methylphenyl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15541334

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea (CID 95313168) is 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea is Cc1ccc(NC(=O)N[C@H](C)CN2CCN(C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The InChIKey is GKROLXFRCUOUGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25ClN4O/c1-12-4-5-14(10-15(12)17)19-16(22)18-13(2)11-21-8-6-20(3)7-9-21/h4-5,10,13H,6-9,11H2,1-3H3,(H2,18,19,22)/t13-/m1/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea has a molecular weight of 324.86 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 95313168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).