1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea

C23H31N5O2 — CID 51129476

IUPAC1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea
SMILESCc1cccc(C(C)C)c1NC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H31N5O2/c1-17(2)19-8-6-7-18(3)22(19)26-23(30)25-12-10-21(29)28-15-13-27(14-16-28)20-9-4-5-11-24-20/h4-9,11,17H,10,12-16H2,1-3H3,(H2,25,26,30)
InChIKeyFCNSDGVAQOOQDS-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.37
Rot. Bonds6

About 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea

1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 51129476) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID51129476
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea
SMILESCc1cccc(C(C)C)c1NC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H31N5O2/c1-17(2)19-8-6-7-18(3)22(19)26-23(30)25-12-10-21(29)28-15-13-27(14-16-28)20-9-4-5-11-24-20/h4-9,11,17H,10,12-16H2,1-3H3,(H2,25,26,30)
InChIKeyFCNSDGVAQOOQDS-UHFFFAOYSA-N
XLogP3.37
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea with MolForge

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Related Compounds

2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
3-[1-(2-chlorophenyl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572653
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886
N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide
CID 56583578
2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092171
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
1-(4-acetylpiperazin-1-yl)-3-(2-methyl-6-propan-2-ylanilino)propan-1-one
CID 109018185
N-(2-methyl-6-propan-2-ylphenyl)-4-(5-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 159393230
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686247
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
3-(pentylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030233

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea (CID 51129476) is 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea is Cc1cccc(C(C)C)c1NC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is FCNSDGVAQOOQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17(2)19-8-6-7-18(3)22(19)26-23(30)25-12-10-21(29)28-15-13-27(14-16-28)20-9-4-5-11-24-20/h4-9,11,17H,10,12-16H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea?
1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 409.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 51129476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).