1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea

C25H33N3O3 — CID 11743040

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C25H33N3O3/c1-17(2)21-8-7-9-22(18(3)4)23(21)27-24(29)26-16-25(14-5-6-15-25)19-10-12-20(13-11-19)28(30)31/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,26,27,29)
InChIKeyRPVUZRVFPOWFML-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.48
Rot. Bonds7

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea (PubChem CID 11743040) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea
PubChem CID11743040
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C25H33N3O3/c1-17(2)21-8-7-9-22(18(3)4)23(21)27-24(29)26-16-25(14-5-6-15-25)19-10-12-20(13-11-19)28(30)31/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,26,27,29)
InChIKeyRPVUZRVFPOWFML-UHFFFAOYSA-N
XLogP6.48
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea (CID 11743040) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea?
The InChIKey is RPVUZRVFPOWFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(2)21-8-7-9-22(18(3)4)23(21)27-24(29)26-16-25(14-5-6-15-25)19-10-12-20(13-11-19)28(30)31/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,26,27,29).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea has a molecular weight of 423.56 g/mol, XLogP of 6.48, 7 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-[[1-(4-nitrophenyl)cyclopentyl]methyl]urea is sourced from PubChem (CID 11743040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).