1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea

C17H27N5O — CID 171547125

IUPAC1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea
SMILESCN1CCN(c2ccc(N)cc2NC(=O)NC2CCCC2)CC1
InChIInChI=1S/C17H27N5O/c1-21-8-10-22(11-9-21)16-7-6-13(18)12-15(16)20-17(23)19-14-4-2-3-5-14/h6-7,12,14H,2-5,8-11,18H2,1H3,(H2,19,20,23)
InChIKeyVIBPCDTVGXOYOQ-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.08
Rot. Bonds3

About 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea

1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea (PubChem CID 171547125) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea
PubChem CID171547125
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea
SMILESCN1CCN(c2ccc(N)cc2NC(=O)NC2CCCC2)CC1
InChIInChI=1S/C17H27N5O/c1-21-8-10-22(11-9-21)16-7-6-13(18)12-15(16)20-17(23)19-14-4-2-3-5-14/h6-7,12,14H,2-5,8-11,18H2,1H3,(H2,19,20,23)
InChIKeyVIBPCDTVGXOYOQ-UHFFFAOYSA-N
XLogP2.08
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(cyclohexylcarbamoylamino)benzoic acid
CID 63116079
1-(5-amino-2-fluorophenyl)-3-cyclohexylurea
CID 16777424
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 91675849
1-(4-amino-2-bromophenyl)-3-cyclohexylurea
CID 43551414
1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea
CID 171547301
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111630138
1-(4-amino-2-methylphenyl)-3-cyclopropylurea
CID 62698146
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 91675905
1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 112824885
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]cyclohexanecarboxamide
CID 18082339
1-cyclohexyl-3-[2-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 4943688
1-cyclohex-2-en-1-yl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 71920717

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea?
The IUPAC name of 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea (CID 171547125) is 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea?
The canonical SMILES for 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea is CN1CCN(c2ccc(N)cc2NC(=O)NC2CCCC2)CC1.
What is the InChIKey of 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea?
The InChIKey is VIBPCDTVGXOYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-21-8-10-22(11-9-21)16-7-6-13(18)12-15(16)20-17(23)19-14-4-2-3-5-14/h6-7,12,14H,2-5,8-11,18H2,1H3,(H2,19,20,23).
What are the key properties of 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea?
1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea has a molecular weight of 317.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea is sourced from PubChem (CID 171547125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).