1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea

C21H22N3O3+ — CID 100963881

IUPAC1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea
SMILESCOc1cccc(C[n+]2cccc(NC(=O)Nc3ccccc3)c2)c1OC
InChIInChI=1S/C21H21N3O3/c1-26-19-12-6-8-16(20(19)27-2)14-24-13-7-11-18(15-24)23-21(25)22-17-9-4-3-5-10-17/h3-13,15H,14H2,1-2H3,(H-,22,23,25)/p+1
InChIKeyOMEWQNCFBCYYHN-UHFFFAOYSA-O
MW364.43 g/mol
LogP3.68
Rot. Bonds6

About 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea

1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea (PubChem CID 100963881) has the molecular formula C21H22N3O3+ and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea
PubChem CID100963881
Molecular FormulaC21H22N3O3+
Molecular Weight364.43 g/mol
Exact Mass364.17
IUPAC Name1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea
SMILESCOc1cccc(C[n+]2cccc(NC(=O)Nc3ccccc3)c2)c1OC
InChIInChI=1S/C21H21N3O3/c1-26-19-12-6-8-16(20(19)27-2)14-24-13-7-11-18(15-24)23-21(25)22-17-9-4-3-5-10-17/h3-13,15H,14H2,1-2H3,(H-,22,23,25)/p+1
InChIKeyOMEWQNCFBCYYHN-UHFFFAOYSA-O
XLogP3.68
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)-6-methoxyphenyl]-3-phenylurea
CID 107467314
1-(2,4-dimethoxy-3-methylphenyl)-3-phenylurea
CID 110774594
1-(2,6-diethylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866635
1-(5-hydroxy-2,4-dimethoxyphenyl)-3-phenylurea
CID 22099500
1-[6-[(2-methoxyphenyl)methylamino]pyridazin-3-yl]-3-phenylurea
CID 113041714
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838
(2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide
CID 78319305
N-[2-(2-methoxyphenyl)ethyl]-2-(phenylcarbamoylamino)propanamide
CID 78778978
1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide
CID 19924705
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-naphthalen-2-ylurea
CID 3721169

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea (CID 100963881) is 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea is COc1cccc(C[n+]2cccc(NC(=O)Nc3ccccc3)c2)c1OC.
What is the InChIKey of 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea?
The InChIKey is OMEWQNCFBCYYHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O3/c1-26-19-12-6-8-16(20(19)27-2)14-24-13-7-11-18(15-24)23-21(25)22-17-9-4-3-5-10-17/h3-13,15H,14H2,1-2H3,(H-,22,23,25)/p+1.
What are the key properties of 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea?
1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea has a molecular weight of 364.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea is sourced from PubChem (CID 100963881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).