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

C29H42Cl2N3O4+ — CID 54484163

IUPAC[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea
SMILESCC[N+]1(CC(NC(N)=O)C(C)(C)c2cc(OC)c(OC)c(OC)c2)CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H41Cl2N3O4/c1-7-34(12-10-19(11-13-34)14-20-8-9-22(30)23(31)15-20)18-26(33-28(32)35)29(2,3)21-16-24(36-4)27(38-6)25(17-21)37-5/h8-9,15-17,19,26H,7,10-14,18H2,1-6H3,(H2-,32,33,35)/p+1
InChIKeyXRCQZOUZRBTGJW-UHFFFAOYSA-O
MW567.58 g/mol
LogP5.82
Rot. Bonds11

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

[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea (PubChem CID 54484163) has the molecular formula C29H42Cl2N3O4+ and a molecular weight of 567.58 g/mol. Its IUPAC name is [1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea.

Molecular Properties

Compound Name[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea
PubChem CID54484163
Molecular FormulaC29H42Cl2N3O4+
Molecular Weight567.58 g/mol
Exact Mass566.25
IUPAC Name[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea
SMILESCC[N+]1(CC(NC(N)=O)C(C)(C)c2cc(OC)c(OC)c(OC)c2)CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H41Cl2N3O4/c1-7-34(12-10-19(11-13-34)14-20-8-9-22(30)23(31)15-20)18-26(33-28(32)35)29(2,3)21-16-24(36-4)27(38-6)25(17-21)37-5/h8-9,15-17,19,26H,7,10-14,18H2,1-6H3,(H2-,32,33,35)/p+1
InChIKeyXRCQZOUZRBTGJW-UHFFFAOYSA-O
XLogP5.82
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 iodide
CID 23503328
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-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea
CID 23503337
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
1,2-dichloro-4-[(4-propan-2-ylcyclohexyl)methyl]benzene
CID 21025309
4-[(4-tert-butylphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 46089269
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-amine
CID 83262000

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea?
The IUPAC name of [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) is [1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea.
What is the SMILES notation for [1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea?
The canonical SMILES for [1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea is CC[N+]1(CC(NC(N)=O)C(C)(C)c2cc(OC)c(OC)c(OC)c2)CCC(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea?
The InChIKey is XRCQZOUZRBTGJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H41Cl2N3O4/c1-7-34(12-10-19(11-13-34)14-20-8-9-22(30)23(31)15-20)18-26(33-28(32)35)29(2,3)21-16-24(36-4)27(38-6)25(17-21)37-5/h8-9,15-17,19,26H,7,10-14,18H2,1-6H3,(H2-,32,33,35)/p+1.
What are the key properties of [1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea?
[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea has a molecular weight of 567.58 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methyl-3-(3,4,5-trimethoxyphenyl)butan-2-yl]urea is sourced from PubChem (CID 54484163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).