1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea

C22H24N2O — CID 127044928

IUPAC1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea
SMILESC[C@H](NC(=O)NCCCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C22H24N2O/c1-17(20-15-7-13-19-12-5-6-14-21(19)20)24-22(25)23-16-8-11-18-9-3-2-4-10-18/h2-7,9-10,12-15,17H,8,11,16H2,1H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyJMFWUUQVEXTFBF-KRWDZBQOSA-N
MW332.45 g/mol
LogP4.83
Rot. Bonds6

About 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea

1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea (PubChem CID 127044928) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea
PubChem CID127044928
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea
SMILESC[C@H](NC(=O)NCCCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C22H24N2O/c1-17(20-15-7-13-19-12-5-6-14-21(19)20)24-22(25)23-16-8-11-18-9-3-2-4-10-18/h2-7,9-10,12-15,17H,8,11,16H2,1H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyJMFWUUQVEXTFBF-KRWDZBQOSA-N
XLogP4.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea (CID 127044928) is 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea is C[C@H](NC(=O)NCCCc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea?
The InChIKey is JMFWUUQVEXTFBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O/c1-17(20-15-7-13-19-12-5-6-14-21(19)20)24-22(25)23-16-8-11-18-9-3-2-4-10-18/h2-7,9-10,12-15,17H,8,11,16H2,1H3,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea?
1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea has a molecular weight of 332.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 127044928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).