1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane

C22H38N4O — CID 142517250

IUPAC1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane
SMILESC=C(NCc1cccc(N)c1)C1CCCN1C(=O)C(NC)C(C)(C)C.CC
InChIInChI=1S/C20H32N4O.C2H6/c1-14(23-13-15-8-6-9-16(21)12-15)17-10-7-11-24(17)19(25)18(22-5)20(2,3)4;1-2/h6,8-9,12,17-18,22-23H,1,7,10-11,13,21H2,2-5H3;1-2H3
InChIKeyIYTCVIQDRLAXFD-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.52
Rot. Bonds6

About 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane

1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane (PubChem CID 142517250) has the molecular formula C22H38N4O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane.

Molecular Properties

Compound Name1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane
PubChem CID142517250
Molecular FormulaC22H38N4O
Molecular Weight374.57 g/mol
Exact Mass374.30
IUPAC Name1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane
SMILESC=C(NCc1cccc(N)c1)C1CCCN1C(=O)C(NC)C(C)(C)C.CC
InChIInChI=1S/C20H32N4O.C2H6/c1-14(23-13-15-8-6-9-16(21)12-15)17-10-7-11-24(17)19(25)18(22-5)20(2,3)4;1-2/h6,8-9,12,17-18,22-23H,1,7,10-11,13,21H2,2-5H3;1-2H3
InChIKeyIYTCVIQDRLAXFD-UHFFFAOYSA-N
XLogP3.52
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 70666663
methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 80704732
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
3-[(3-aminophenyl)methyl]-1,1-dimethylurea
CID 79153723
(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95273896
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61200147
methyl 1-[3-(3-aminophenoxy)propanoyl]pyrrolidine-2-carboxylate
CID 61094210
1-[(3-aminophenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 43575439
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143354355
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143314594
2-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62498208

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane?
The IUPAC name of 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane (CID 142517250) is 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane.
What is the SMILES notation for 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane?
The canonical SMILES for 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane is C=C(NCc1cccc(N)c1)C1CCCN1C(=O)C(NC)C(C)(C)C.CC.
What is the InChIKey of 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane?
The InChIKey is IYTCVIQDRLAXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.C2H6/c1-14(23-13-15-8-6-9-16(21)12-15)17-10-7-11-24(17)19(25)18(22-5)20(2,3)4;1-2/h6,8-9,12,17-18,22-23H,1,7,10-11,13,21H2,2-5H3;1-2H3.
What are the key properties of 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane?
1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane has a molecular weight of 374.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane is sourced from PubChem (CID 142517250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).