1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea

C28H35N3O2 — CID 142628200

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(NOCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N3O2/c1-20(2)24-16-11-17-25(21(3)4)27(24)30-28(32)29-18-26(23-14-9-6-10-15-23)31-33-19-22-12-7-5-8-13-22/h5-17,20-21,26,31H,18-19H2,1-4H3,(H2,29,30,32)
InChIKeyGFTUJBINDZIXBC-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.52
Rot. Bonds10

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

1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea (PubChem CID 142628200) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea
PubChem CID142628200
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(NOCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N3O2/c1-20(2)24-16-11-17-25(21(3)4)27(24)30-28(32)29-18-26(23-14-9-6-10-15-23)31-33-19-22-12-7-5-8-13-22/h5-17,20-21,26,31H,18-19H2,1-4H3,(H2,29,30,32)
InChIKeyGFTUJBINDZIXBC-UHFFFAOYSA-N
XLogP6.52
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea (CID 142628200) is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NOCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea?
The InChIKey is GFTUJBINDZIXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-20(2)24-16-11-17-25(21(3)4)27(24)30-28(32)29-18-26(23-14-9-6-10-15-23)31-33-19-22-12-7-5-8-13-22/h5-17,20-21,26,31H,18-19H2,1-4H3,(H2,29,30,32).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea has a molecular weight of 445.61 g/mol, XLogP of 6.52, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea is sourced from PubChem (CID 142628200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).