N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride

C37H40Cl3N3O4 — CID 57404743

IUPACN-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
SMILESCc1cc(Cl)c(OCCOc2ccc(C(=O)NC3CCNCC3C(=O)N(Cc3ccc4ccccc4c3)C3CC3)c(C)c2)c(Cl)c1.Cl
InChIInChI=1S/C37H39Cl2N3O4.ClH/c1-23-17-32(38)35(33(39)18-23)46-16-15-45-29-11-12-30(24(2)19-29)36(43)41-34-13-14-40-21-31(34)37(44)42(28-9-10-28)22-25-7-8-26-5-3-4-6-27(26)20-25;/h3-8,11-12,17-20,28,31,34,40H,9-10,13-16,21-22H2,1-2H3,(H,41,43);1H
InChIKeyAIBKKGXPWFJQOW-UHFFFAOYSA-N
MW697.10 g/mol
LogP7.54
Rot. Bonds11

About N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride

N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 57404743) has the molecular formula C37H40Cl3N3O4 and a molecular weight of 697.10 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
PubChem CID57404743
Molecular FormulaC37H40Cl3N3O4
Molecular Weight697.10 g/mol
Exact Mass695.21
IUPAC NameN-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
SMILESCc1cc(Cl)c(OCCOc2ccc(C(=O)NC3CCNCC3C(=O)N(Cc3ccc4ccccc4c3)C3CC3)c(C)c2)c(Cl)c1.Cl
InChIInChI=1S/C37H39Cl2N3O4.ClH/c1-23-17-32(38)35(33(39)18-23)46-16-15-45-29-11-12-30(24(2)19-29)36(43)41-34-13-14-40-21-31(34)37(44)42(28-9-10-28)22-25-7-8-26-5-3-4-6-27(26)20-25;/h3-8,11-12,17-20,28,31,34,40H,9-10,13-16,21-22H2,1-2H3,(H,41,43);1H
InChIKeyAIBKKGXPWFJQOW-UHFFFAOYSA-N
XLogP7.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride (CID 57404743) is N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride is Cc1cc(Cl)c(OCCOc2ccc(C(=O)NC3CCNCC3C(=O)N(Cc3ccc4ccccc4c3)C3CC3)c(C)c2)c(Cl)c1.Cl.
What is the InChIKey of N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is AIBKKGXPWFJQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2N3O4.ClH/c1-23-17-32(38)35(33(39)18-23)46-16-15-45-29-11-12-30(24(2)19-29)36(43)41-34-13-14-40-21-31(34)37(44)42(28-9-10-28)22-25-7-8-26-5-3-4-6-27(26)20-25;/h3-8,11-12,17-20,28,31,34,40H,9-10,13-16,21-22H2,1-2H3,(H,41,43);1H.
What are the key properties of N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride?
N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 697.10 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylbenzoyl]amino]-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 57404743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).