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

C33H38Cl3N3O5 — CID 66771821

IUPAC(4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride
SMILESCc1cc(Cl)c(OCCOc2ccc(N[C@H]3CCNCC3C(=O)N(Cc3cccc4c3OCCO4)C3CC3)cc2)c(Cl)c1.Cl
InChIInChI=1S/C33H37Cl2N3O5.ClH/c1-21-17-27(34)32(28(35)18-21)43-15-13-40-25-9-5-23(6-10-25)37-29-11-12-36-19-26(29)33(39)38(24-7-8-24)20-22-3-2-4-30-31(22)42-16-14-41-30;/h2-6,9-10,17-18,24,26,29,36-37H,7-8,11-16,19-20H2,1H3;1H/t26?,29-;/m0./s1
InChIKeyASSAEIISEMOQNW-ZOBDXOMCSA-N
MW663.04 g/mol
LogP6.53
Rot. Bonds11

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

(4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 66771821) has the molecular formula C33H38Cl3N3O5 and a molecular weight of 663.04 g/mol. Its IUPAC name is (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride
PubChem CID66771821
Molecular FormulaC33H38Cl3N3O5
Molecular Weight663.04 g/mol
Exact Mass661.19
IUPAC Name(4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride
SMILESCc1cc(Cl)c(OCCOc2ccc(N[C@H]3CCNCC3C(=O)N(Cc3cccc4c3OCCO4)C3CC3)cc2)c(Cl)c1.Cl
InChIInChI=1S/C33H37Cl2N3O5.ClH/c1-21-17-27(34)32(28(35)18-21)43-15-13-40-25-9-5-23(6-10-25)37-29-11-12-36-19-26(29)33(39)38(24-7-8-24)20-22-3-2-4-30-31(22)42-16-14-41-30;/h2-6,9-10,17-18,24,26,29,36-37H,7-8,11-16,19-20H2,1H3;1H/t26?,29-;/m0./s1
InChIKeyASSAEIISEMOQNW-ZOBDXOMCSA-N
XLogP6.53
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 56.53
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 (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride (CID 66771821) is (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride is Cc1cc(Cl)c(OCCOc2ccc(N[C@H]3CCNCC3C(=O)N(Cc3cccc4c3OCCO4)C3CC3)cc2)c(Cl)c1.Cl.
What is the InChIKey of (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is ASSAEIISEMOQNW-ZOBDXOMCSA-N. The full InChI is InChI=1S/C33H37Cl2N3O5.ClH/c1-21-17-27(34)32(28(35)18-21)43-15-13-40-25-9-5-23(6-10-25)37-29-11-12-36-19-26(29)33(39)38(24-7-8-24)20-22-3-2-4-30-31(22)42-16-14-41-30;/h2-6,9-10,17-18,24,26,29,36-37H,7-8,11-16,19-20H2,1H3;1H/t26?,29-;/m0./s1.
What are the key properties of (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride?
(4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 663.04 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]anilino]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 66771821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).