4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide

C33H36Cl3N3O5 — CID 67984252

IUPAC4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(NC3CCNCC3C(=O)N(Cc3cccc4c3OCCO4)C3CC3)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C33H36Cl3N3O5/c1-20-15-26(35)32(27(36)16-20)44-13-11-41-23-7-8-29(25(34)17-23)38-28-9-10-37-18-24(28)33(40)39(22-5-6-22)19-21-3-2-4-30-31(21)43-14-12-42-30/h2-4,7-8,15-17,22,24,28,37-38H,5-6,9-14,18-19H2,1H3
InChIKeyTZYYKSKZHHIVEN-UHFFFAOYSA-N
MW661.03 g/mol
LogP6.77
Rot. Bonds11

About 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide

4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide (PubChem CID 67984252) has the molecular formula C33H36Cl3N3O5 and a molecular weight of 661.03 g/mol. Its IUPAC name is 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide
PubChem CID67984252
Molecular FormulaC33H36Cl3N3O5
Molecular Weight661.03 g/mol
Exact Mass659.17
IUPAC Name4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(NC3CCNCC3C(=O)N(Cc3cccc4c3OCCO4)C3CC3)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C33H36Cl3N3O5/c1-20-15-26(35)32(27(36)16-20)44-13-11-41-23-7-8-29(25(34)17-23)38-28-9-10-37-18-24(28)33(40)39(22-5-6-22)19-21-3-2-4-30-31(21)43-14-12-42-30/h2-4,7-8,15-17,22,24,28,37-38H,5-6,9-14,18-19H2,1H3
InChIKeyTZYYKSKZHHIVEN-UHFFFAOYSA-N
XLogP6.77
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.03
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide (CID 67984252) is 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(NC3CCNCC3C(=O)N(Cc3cccc4c3OCCO4)C3CC3)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide?
The InChIKey is TZYYKSKZHHIVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl3N3O5/c1-20-15-26(35)32(27(36)16-20)44-13-11-41-23-7-8-29(25(34)17-23)38-28-9-10-37-18-24(28)33(40)39(22-5-6-22)19-21-3-2-4-30-31(21)43-14-12-42-30/h2-4,7-8,15-17,22,24,28,37-38H,5-6,9-14,18-19H2,1H3.
What are the key properties of 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide?
4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide has a molecular weight of 661.03 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 67984252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).