1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C29H37N3O — CID 10094955

IUPAC1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(CNCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H37N3O/c1-21(2)26-16-11-17-27(22(3)4)28(26)32-29(33)31-20-25(24-14-9-6-10-15-24)19-30-18-23-12-7-5-8-13-23/h5-17,21-22,25,30H,18-20H2,1-4H3,(H2,31,32,33)
InChIKeyFEQVVFFTAHNCJG-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.63
Rot. Bonds10

About 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10094955) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10094955
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(CNCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H37N3O/c1-21(2)26-16-11-17-27(22(3)4)28(26)32-29(33)31-20-25(24-14-9-6-10-15-24)19-30-18-23-12-7-5-8-13-23/h5-17,21-22,25,30H,18-20H2,1-4H3,(H2,31,32,33)
InChIKeyFEQVVFFTAHNCJG-UHFFFAOYSA-N
XLogP6.63
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10094955) is 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC(CNCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is FEQVVFFTAHNCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-21(2)26-16-11-17-27(22(3)4)28(26)32-29(33)31-20-25(24-14-9-6-10-15-24)19-30-18-23-12-7-5-8-13-23/h5-17,21-22,25,30H,18-20H2,1-4H3,(H2,31,32,33).
What are the key properties of 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 443.64 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)-2-phenylpropyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10094955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).