1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea

C17H25ClN4O2 — CID 55746489

IUPAC1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea
SMILESCC(C)CCCNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C17H25ClN4O2/c1-12(2)4-3-7-20-17(24)21-13-5-6-15(14(18)10-13)22-9-8-19-16(23)11-22/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,19,23)(H2,20,21,24)
InChIKeyNOAWUCKKZUKXNQ-UHFFFAOYSA-N
MW352.87 g/mol
LogP2.83
Rot. Bonds6

About 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea

1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea (PubChem CID 55746489) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea.

Molecular Properties

Compound Name1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea
PubChem CID55746489
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea
SMILESCC(C)CCCNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C17H25ClN4O2/c1-12(2)4-3-7-20-17(24)21-13-5-6-15(14(18)10-13)22-9-8-19-16(23)11-22/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,19,23)(H2,20,21,24)
InChIKeyNOAWUCKKZUKXNQ-UHFFFAOYSA-N
XLogP2.83
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 55746140
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea
CID 51116798
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(diethylamino)-2-phenylacetamide
CID 56540897
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55710749
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55763362
2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
CID 55661614
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 46435266

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea?
The IUPAC name of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea (CID 55746489) is 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea.
What is the SMILES notation for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea?
The canonical SMILES for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea is CC(C)CCCNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea?
The InChIKey is NOAWUCKKZUKXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-12(2)4-3-7-20-17(24)21-13-5-6-15(14(18)10-13)22-9-8-19-16(23)11-22/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,19,23)(H2,20,21,24).
What are the key properties of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea?
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea has a molecular weight of 352.87 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea is sourced from PubChem (CID 55746489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).