2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C21H35N5O — CID 166680900

IUPAC2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCNC(=O)N1CC2CN(c3ccc(N(C)CCCN(C)C)cc3)CC2C1
InChIInChI=1S/C21H35N5O/c1-5-22-21(27)26-15-17-13-25(14-18(17)16-26)20-9-7-19(8-10-20)24(4)12-6-11-23(2)3/h7-10,17-18H,5-6,11-16H2,1-4H3,(H,22,27)
InChIKeyLJQIUDKKPNLWTK-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.17
Rot. Bonds7

About 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 166680900) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID166680900
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCNC(=O)N1CC2CN(c3ccc(N(C)CCCN(C)C)cc3)CC2C1
InChIInChI=1S/C21H35N5O/c1-5-22-21(27)26-15-17-13-25(14-18(17)16-26)20-9-7-19(8-10-20)24(4)12-6-11-23(2)3/h7-10,17-18H,5-6,11-16H2,1-4H3,(H,22,27)
InChIKeyLJQIUDKKPNLWTK-UHFFFAOYSA-N
XLogP2.17
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 25263989
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 25264119
4-methyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
CID 25264121
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 25264261
2-Phenyl-octahydropyrrolo(3,4-c)pyrrole
CID 12958527
1-[2-(1-Methylpyrrolidin-2-yl)ethyl]-3-phenylurea
CID 44769571
(3aR,6aR)-N-cyclopropyl-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
CID 97507673
1,4-diphenyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
CID 3797290
4-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 134794206
(4S)-1-phenyl-4-propan-2-ylimidazolidin-2-one
CID 10845870
4,6-Diphenyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 21700936
1-[(1-Cyclopentylpyrrolidin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 23609408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 166680900) is 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CCNC(=O)N1CC2CN(c3ccc(N(C)CCCN(C)C)cc3)CC2C1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is LJQIUDKKPNLWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-5-22-21(27)26-15-17-13-25(14-18(17)16-26)20-9-7-19(8-10-20)24(4)12-6-11-23(2)3/h7-10,17-18H,5-6,11-16H2,1-4H3,(H,22,27).
What are the key properties of 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 373.55 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl-methylamino]phenyl]-N-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 166680900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).