1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea

C26H31N3O2 — CID 10409738

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](/N=C/c1ccoc1)c1ccccc1
InChIInChI=1S/C26H31N3O2/c1-18(2)22-11-8-12-23(19(3)4)25(22)29-26(30)28-16-24(21-9-6-5-7-10-21)27-15-20-13-14-31-17-20/h5-15,17-19,24H,16H2,1-4H3,(H2,28,29,30)/b27-15+/t24-/m0/s1
InChIKeyXMHCSFGOTXGXOL-SJUCLPJRSA-N
MW417.55 g/mol
LogP6.51
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea (PubChem CID 10409738) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea
PubChem CID10409738
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](/N=C/c1ccoc1)c1ccccc1
InChIInChI=1S/C26H31N3O2/c1-18(2)22-11-8-12-23(19(3)4)25(22)29-26(30)28-16-24(21-9-6-5-7-10-21)27-15-20-13-14-31-17-20/h5-15,17-19,24H,16H2,1-4H3,(H2,28,29,30)/b27-15+/t24-/m0/s1
InChIKeyXMHCSFGOTXGXOL-SJUCLPJRSA-N
XLogP6.51
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea
CID 10321884
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 67941886
1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea
CID 142628200
2,6-dichloro-N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]benzamide
CID 10006604
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099
1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea
CID 142640409
1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea
CID 15222556
1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea
CID 154480999
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea
CID 67941917
methyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]acetate
CID 162651561

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea (CID 10409738) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](/N=C/c1ccoc1)c1ccccc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea?
The InChIKey is XMHCSFGOTXGXOL-SJUCLPJRSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18(2)22-11-8-12-23(19(3)4)25(22)29-26(30)28-16-24(21-9-6-5-7-10-21)27-15-20-13-14-31-17-20/h5-15,17-19,24H,16H2,1-4H3,(H2,28,29,30)/b27-15+/t24-/m0/s1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea has a molecular weight of 417.55 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 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-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea is sourced from PubChem (CID 10409738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).