1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide

C29H42Cl2IN3O4 — CID 23503328

IUPAC1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide
SMILESCC[N+]1(CC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)C(C)C)CCC(Cc2ccc(Cl)c(Cl)c2)CC1.[I-]
InChIInChI=1S/C29H41Cl2N3O4.HI/c1-7-34(12-10-20(11-13-34)14-21-8-9-23(30)24(31)15-21)18-25(19(2)3)33-29(35)32-22-16-26(36-4)28(38-6)27(17-22)37-5;/h8-9,15-17,19-20,25H,7,10-14,18H2,1-6H3,(H-,32,33,35);1H
InChIKeyXATNRBYZEUXOCP-UHFFFAOYSA-N
MW694.48 g/mol
LogP3.66
Rot. Bonds11

About 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide

1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide (PubChem CID 23503328) has the molecular formula C29H42Cl2IN3O4 and a molecular weight of 694.48 g/mol. Its IUPAC name is 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide.

Molecular Properties

Compound Name1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide
PubChem CID23503328
Molecular FormulaC29H42Cl2IN3O4
Molecular Weight694.48 g/mol
Exact Mass693.16
IUPAC Name1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide
SMILESCC[N+]1(CC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)C(C)C)CCC(Cc2ccc(Cl)c(Cl)c2)CC1.[I-]
InChIInChI=1S/C29H41Cl2N3O4.HI/c1-7-34(12-10-20(11-13-34)14-21-8-9-23(30)24(31)15-21)18-25(19(2)3)33-29(35)32-22-16-26(36-4)28(38-6)27(17-22)37-5;/h8-9,15-17,19-20,25H,7,10-14,18H2,1-6H3,(H-,32,33,35);1H
InChIKeyXATNRBYZEUXOCP-UHFFFAOYSA-N
XLogP3.66
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea chloride
CID 18680423
3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid
CID 18323931
1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide
CID 18323938
1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 22257688
[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea
CID 54484163
2-(3,4-dichlorophenyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2555577
1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
CID 91404555
4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide
CID 69258016
1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea
CID 23503337
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 23587523
1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 23587481
1-[(4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-1,1-dioxothiolan-3-yl]-3-(3,4,5-trimethoxyphenyl)urea;hydrochloride
CID 67551333

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide?
The IUPAC name of 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide (CID 23503328) is 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide.
What is the SMILES notation for 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide?
The canonical SMILES for 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide is CC[N+]1(CC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)C(C)C)CCC(Cc2ccc(Cl)c(Cl)c2)CC1.[I-].
What is the InChIKey of 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide?
The InChIKey is XATNRBYZEUXOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41Cl2N3O4.HI/c1-7-34(12-10-20(11-13-34)14-21-8-9-23(30)24(31)15-21)18-25(19(2)3)33-29(35)32-22-16-26(36-4)28(38-6)27(17-22)37-5;/h8-9,15-17,19-20,25H,7,10-14,18H2,1-6H3,(H-,32,33,35);1H.
What are the key properties of 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide?
1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide has a molecular weight of 694.48 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide is sourced from PubChem (CID 23503328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).