3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide

C26H42N2O4 — CID 129050055

IUPAC3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(CN2CC3CCCC3C2)c1)C(C)C)OC
InChIInChI=1S/C26H42N2O4/c1-20(2)28(19-26(30-3)31-4)25(29)12-14-32-13-11-21-7-5-8-22(15-21)16-27-17-23-9-6-10-24(23)18-27/h5,7-8,15,20,23-24,26H,6,9-14,16-19H2,1-4H3
InChIKeyAOBJRNWFBKXTIB-UHFFFAOYSA-N
MW446.63 g/mol
LogP3.72
Rot. Bonds13

About 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide

3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide (PubChem CID 129050055) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide
PubChem CID129050055
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(CN2CC3CCCC3C2)c1)C(C)C)OC
InChIInChI=1S/C26H42N2O4/c1-20(2)28(19-26(30-3)31-4)25(29)12-14-32-13-11-21-7-5-8-22(15-21)16-27-17-23-9-6-10-24(23)18-27/h5,7-8,15,20,23-24,26H,6,9-14,16-19H2,1-4H3
InChIKeyAOBJRNWFBKXTIB-UHFFFAOYSA-N
XLogP3.72
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
CID 129049932
3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
CID 129050139
3-[2-[4-[[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-ethylpropanamide
CID 129050277
tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate
CID 145294079
[2-[[4-[2-[3-[2,2-dimethoxyethyl(methyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;molecular hydrogen
CID 145294084
3-[2-[3-[1-(cyclopropylmethyl)-3-phenylazetidin-3-yl]-4-hydroxyphenyl]ethoxy]-N-[1-(4,4-difluorocyclohexyl)ethyl]-N-(2,2-dimethoxyethyl)propanamide
CID 77492312
3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-ethylpropanamide
CID 134394723
3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758606
tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate
CID 175161805
trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 166296635
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 67545880

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide?
The IUPAC name of 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide (CID 129050055) is 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide is COC(CN(C(=O)CCOCCc1cccc(CN2CC3CCCC3C2)c1)C(C)C)OC.
What is the InChIKey of 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide?
The InChIKey is AOBJRNWFBKXTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-20(2)28(19-26(30-3)31-4)25(29)12-14-32-13-11-21-7-5-8-22(15-21)16-27-17-23-9-6-10-24(23)18-27/h5,7-8,15,20,23-24,26H,6,9-14,16-19H2,1-4H3.
What are the key properties of 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide?
3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide has a molecular weight of 446.63 g/mol, XLogP of 3.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 129050055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).