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

C25H40N2O4 — CID 129050277

IUPAC3-[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
SMILESCCN(CC(OC)OC)C(=O)CCOCCc1ccc(CN2CC3CCC[C@@H]3C2)cc1
InChIInChI=1S/C25H40N2O4/c1-4-27(19-25(29-2)30-3)24(28)13-15-31-14-12-20-8-10-21(11-9-20)16-26-17-22-6-5-7-23(22)18-26/h8-11,22-23,25H,4-7,12-19H2,1-3H3/t22-,23?/m1/s1
InChIKeyJBHKWAAAKSXOQU-WTQRLHSKSA-N
MW432.61 g/mol
LogP3.34
Rot. Bonds13

About 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

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 (PubChem CID 129050277) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID129050277
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name3-[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
SMILESCCN(CC(OC)OC)C(=O)CCOCCc1ccc(CN2CC3CCC[C@@H]3C2)cc1
InChIInChI=1S/C25H40N2O4/c1-4-27(19-25(29-2)30-3)24(28)13-15-31-14-12-20-8-10-21(11-9-20)16-26-17-22-6-5-7-23(22)18-26/h8-11,22-23,25H,4-7,12-19H2,1-3H3/t22-,23?/m1/s1
InChIKeyJBHKWAAAKSXOQU-WTQRLHSKSA-N
XLogP3.34
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.34
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-[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-[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
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
[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050254
[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-[[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
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]acetohydrazide
CID 105352050
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 134071370
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine
CID 115562146
N-[(4-aminophenyl)methyl]-3-(2,2-difluoroethoxy)-N-ethylpropanamide
CID 103205538

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC(OC)OC)C(=O)CCOCCc1ccc(CN2CC3CCC[C@@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is JBHKWAAAKSXOQU-WTQRLHSKSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-4-27(19-25(29-2)30-3)24(28)13-15-31-14-12-20-8-10-21(11-9-20)16-26-17-22-6-5-7-23(22)18-26/h8-11,22-23,25H,4-7,12-19H2,1-3H3/t22-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.61 g/mol, XLogP of 3.34, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129050277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).