1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea

C22H30N3O+ — CID 5169274

IUPAC1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea
SMILESCc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccc[nH+]c2)cc1C
InChIInChI=1S/C22H29N3O/c1-16-11-12-20(14-17(16)2)24-22(26)25(21-9-5-4-6-10-21)18(3)19-8-7-13-23-15-19/h7-8,11-15,18,21H,4-6,9-10H2,1-3H3,(H,24,26)/p+1
InChIKeyQNDPGDRUZILDKB-UHFFFAOYSA-O
MW352.50 g/mol
LogP5.05
Rot. Bonds4

About 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea

1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea (PubChem CID 5169274) has the molecular formula C22H30N3O+ and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea
PubChem CID5169274
Molecular FormulaC22H30N3O+
Molecular Weight352.50 g/mol
Exact Mass352.24
IUPAC Name1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea
SMILESCc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccc[nH+]c2)cc1C
InChIInChI=1S/C22H29N3O/c1-16-11-12-20(14-17(16)2)24-22(26)25(21-9-5-4-6-10-21)18(3)19-8-7-13-23-15-19/h7-8,11-15,18,21H,4-6,9-10H2,1-3H3,(H,24,26)/p+1
InChIKeyQNDPGDRUZILDKB-UHFFFAOYSA-O
XLogP5.05
TPSA46.48 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea?
The IUPAC name of 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea (CID 5169274) is 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea?
The canonical SMILES for 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea is Cc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccc[nH+]c2)cc1C.
What is the InChIKey of 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea?
The InChIKey is QNDPGDRUZILDKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O/c1-16-11-12-20(14-17(16)2)24-22(26)25(21-9-5-4-6-10-21)18(3)19-8-7-13-23-15-19/h7-8,11-15,18,21H,4-6,9-10H2,1-3H3,(H,24,26)/p+1.
What are the key properties of 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea?
1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea has a molecular weight of 352.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea is sourced from PubChem (CID 5169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).