2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

C22H33N3O — CID 110654151

IUPAC2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCCN(CC)c1ccc(NCC(=O)c2cc(C)n(C(C)C)c2C)c(C)c1
InChIInChI=1S/C22H33N3O/c1-8-24(9-2)19-10-11-21(16(5)12-19)23-14-22(26)20-13-17(6)25(15(3)4)18(20)7/h10-13,15,23H,8-9,14H2,1-7H3
InChIKeyNLXDGVCBYRUOBY-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.14
Rot. Bonds8

About 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 110654151) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID110654151
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCCN(CC)c1ccc(NCC(=O)c2cc(C)n(C(C)C)c2C)c(C)c1
InChIInChI=1S/C22H33N3O/c1-8-24(9-2)19-10-11-21(16(5)12-19)23-14-22(26)20-13-17(6)25(15(3)4)18(20)7/h10-13,15,23H,8-9,14H2,1-7H3
InChIKeyNLXDGVCBYRUOBY-UHFFFAOYSA-N
XLogP5.14
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.14
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-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2-ethylanilino)ethanone
CID 110654070
2-(2-tert-butylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654078
2-(2,4-dimethoxyanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654104
2-[4-(diethylamino)-2-methylanilino]-1-(1-methylindol-3-yl)ethanone
CID 110655518
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(N-ethylanilino)ethanone
CID 110654072
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2-propan-2-yloxyanilino)ethanone
CID 110654101
2-[4-(diethylamino)-2-methylanilino]-1-(1H-indol-3-yl)ethanone
CID 110655324
2-[4-(diethylamino)-2-methylanilino]ethanol
CID 67897103
2-[4-(diethylamino)-2-methylanilino]-N-[2-(dimethylamino)ethyl]acetamide
CID 108994734
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(1-phenylethylamino)ethanone
CID 110654010
2-(benzylamino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654006
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-methylbutanamide
CID 113001640

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (CID 110654151) is 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is CCN(CC)c1ccc(NCC(=O)c2cc(C)n(C(C)C)c2C)c(C)c1.
What is the InChIKey of 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is NLXDGVCBYRUOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-8-24(9-2)19-10-11-21(16(5)12-19)23-14-22(26)20-13-17(6)25(15(3)4)18(20)7/h10-13,15,23H,8-9,14H2,1-7H3.
What are the key properties of 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 355.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-methylanilino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).