1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea

C20H28N3O2P — CID 71446298

IUPAC1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea
SMILESCCN(CC)CCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H28N3O2P/c1-3-23(4-2)17-11-16-21-20(24)22-26(25,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H2,21,22,24,25)
InChIKeyLCQRCTOYSZGDKQ-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.95
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea

1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea (PubChem CID 71446298) has the molecular formula C20H28N3O2P and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea
PubChem CID71446298
Molecular FormulaC20H28N3O2P
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Name1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea
SMILESCCN(CC)CCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H28N3O2P/c1-3-23(4-2)17-11-16-21-20(24)22-26(25,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H2,21,22,24,25)
InChIKeyLCQRCTOYSZGDKQ-UHFFFAOYSA-N
XLogP2.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea (CID 71446298) is 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea is CCN(CC)CCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea?
The InChIKey is LCQRCTOYSZGDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N3O2P/c1-3-23(4-2)17-11-16-21-20(24)22-26(25,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea?
1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea has a molecular weight of 373.44 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-diphenylphosphorylurea is sourced from PubChem (CID 71446298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).