1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea

C28H28N3O2+ — CID 123207671

IUPAC1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
SMILESC[n+]1cccc(CNC(=O)Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C28H27N3O2/c1-31-18-7-8-22(21-31)20-29-28(32)30-25-13-15-26(16-14-25)33-19-17-24-11-5-6-12-27(24)23-9-3-2-4-10-23/h2-16,18,21H,17,19-20H2,1H3,(H-,29,30,32)/p+1
InChIKeyZWDRXBNRAFDCIW-UHFFFAOYSA-O
MW438.55 g/mol
LogP5.12
Rot. Bonds8

About 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea

1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea (PubChem CID 123207671) has the molecular formula C28H28N3O2+ and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
PubChem CID123207671
Molecular FormulaC28H28N3O2+
Molecular Weight438.55 g/mol
Exact Mass438.22
IUPAC Name1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
SMILESC[n+]1cccc(CNC(=O)Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C28H27N3O2/c1-31-18-7-8-22(21-31)20-29-28(32)30-25-13-15-26(16-14-25)33-19-17-24-11-5-6-12-27(24)23-9-3-2-4-10-23/h2-16,18,21H,17,19-20H2,1H3,(H-,29,30,32)/p+1
InChIKeyZWDRXBNRAFDCIW-UHFFFAOYSA-O
XLogP5.12
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944376
1-[[4-[2-(2-phenylphenyl)ethoxy]phenyl]methyl]-3-pyridin-4-ylurea
CID 152746535
1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123644948
1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
CID 160890022
1-[4-[2-[2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123330803
N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate
CID 72944264
1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 72943460
N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide
CID 147165042
methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944040
1-(4-fluorophenyl)-3-[(4-propoxyphenyl)methyl]urea
CID 51046163
1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
CID 112969756
N-benzyl-N'-(4-propoxyphenyl)oxamide
CID 124624786

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea?
The IUPAC name of 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea (CID 123207671) is 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea.
What is the SMILES notation for 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea?
The canonical SMILES for 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea is C[n+]1cccc(CNC(=O)Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1.
What is the InChIKey of 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea?
The InChIKey is ZWDRXBNRAFDCIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27N3O2/c1-31-18-7-8-22(21-31)20-29-28(32)30-25-13-15-26(16-14-25)33-19-17-24-11-5-6-12-27(24)23-9-3-2-4-10-23/h2-16,18,21H,17,19-20H2,1H3,(H-,29,30,32)/p+1.
What are the key properties of 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea?
1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea has a molecular weight of 438.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea is sourced from PubChem (CID 123207671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).