1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea

C19H26N4O — CID 3237299

IUPAC1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea
SMILESCN1CCN(CCCNC(=O)Nc2cccc3ccccc23)CC1
InChIInChI=1S/C19H26N4O/c1-22-12-14-23(15-13-22)11-5-10-20-19(24)21-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9H,5,10-15H2,1H3,(H2,20,21,24)
InChIKeyVXRBQCRMLCIXMW-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.60
Rot. Bonds5

About 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea

1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea (PubChem CID 3237299) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea
PubChem CID3237299
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea
SMILESCN1CCN(CCCNC(=O)Nc2cccc3ccccc23)CC1
InChIInChI=1S/C19H26N4O/c1-22-12-14-23(15-13-22)11-5-10-20-19(24)21-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9H,5,10-15H2,1H3,(H2,20,21,24)
InChIKeyVXRBQCRMLCIXMW-UHFFFAOYSA-N
XLogP2.60
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea (CID 3237299) is 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea is CN1CCN(CCCNC(=O)Nc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea?
The InChIKey is VXRBQCRMLCIXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-22-12-14-23(15-13-22)11-5-10-20-19(24)21-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9H,5,10-15H2,1H3,(H2,20,21,24).
What are the key properties of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea?
1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea has a molecular weight of 326.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 3237299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).