N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide

C34H38Cl2N2O3 — CID 143448286

IUPACN-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide
SMILESCc1cccc(CN(C(=O)C2CCC3C(c4ccc(OCCOc5c(Cl)cccc5Cl)cc4)NCC23)C2CC2)c1C
InChIInChI=1S/C34H38Cl2N2O3/c1-21-5-3-6-24(22(21)2)20-38(25-11-12-25)34(39)28-16-15-27-29(28)19-37-32(27)23-9-13-26(14-10-23)40-17-18-41-33-30(35)7-4-8-31(33)36/h3-10,13-14,25,27-29,32,37H,11-12,15-20H2,1-2H3
InChIKeyNZENVQACZKAPNO-UHFFFAOYSA-N
MW593.60 g/mol
LogP7.55
Rot. Bonds10

About N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide

N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide (PubChem CID 143448286) has the molecular formula C34H38Cl2N2O3 and a molecular weight of 593.60 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide
PubChem CID143448286
Molecular FormulaC34H38Cl2N2O3
Molecular Weight593.60 g/mol
Exact Mass592.23
IUPAC NameN-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide
SMILESCc1cccc(CN(C(=O)C2CCC3C(c4ccc(OCCOc5c(Cl)cccc5Cl)cc4)NCC23)C2CC2)c1C
InChIInChI=1S/C34H38Cl2N2O3/c1-21-5-3-6-24(22(21)2)20-38(25-11-12-25)34(39)28-16-15-27-29(28)19-37-32(27)23-9-13-26(14-10-23)40-17-18-41-33-30(35)7-4-8-31(33)36/h3-10,13-14,25,27-29,32,37H,11-12,15-20H2,1-2H3
InChIKeyNZENVQACZKAPNO-UHFFFAOYSA-N
XLogP7.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide?
The IUPAC name of N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide (CID 143448286) is N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide is Cc1cccc(CN(C(=O)C2CCC3C(c4ccc(OCCOc5c(Cl)cccc5Cl)cc4)NCC23)C2CC2)c1C.
What is the InChIKey of N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide?
The InChIKey is NZENVQACZKAPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N2O3/c1-21-5-3-6-24(22(21)2)20-38(25-11-12-25)34(39)28-16-15-27-29(28)19-37-32(27)23-9-13-26(14-10-23)40-17-18-41-33-30(35)7-4-8-31(33)36/h3-10,13-14,25,27-29,32,37H,11-12,15-20H2,1-2H3.
What are the key properties of N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide?
N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide has a molecular weight of 593.60 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide is sourced from PubChem (CID 143448286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).