1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea

C18H23N3O — CID 3237901

IUPAC1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCC1)Nc1cccc2ccccc12
InChIInChI=1S/C18H23N3O/c22-18(19-11-6-14-21-12-3-4-13-21)20-17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5,7-10H,3-4,6,11-14H2,(H2,19,20,22)
InChIKeyMHJAJFKAOWXGFR-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.45
Rot. Bonds5

About 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea

1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 3237901) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID3237901
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCC1)Nc1cccc2ccccc12
InChIInChI=1S/C18H23N3O/c22-18(19-11-6-14-21-12-3-4-13-21)20-17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5,7-10H,3-4,6,11-14H2,(H2,19,20,22)
InChIKeyMHJAJFKAOWXGFR-UHFFFAOYSA-N
XLogP3.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea (CID 3237901) is 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea is O=C(NCCCN1CCCC1)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is MHJAJFKAOWXGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c22-18(19-11-6-14-21-12-3-4-13-21)20-17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5,7-10H,3-4,6,11-14H2,(H2,19,20,22).
What are the key properties of 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea?
1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 297.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 3237901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).