azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide

C24H41N5O3 — CID 166459667

IUPACazane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide
SMILESCC.CC(C)(C)CC(=O)N1CCC(O)C1.Cc1nccn1-c1ccc(CNC=O)cc1.N
InChIInChI=1S/C12H13N3O.C10H19NO2.C2H6.H3N/c1-10-14-6-7-15(10)12-4-2-11(3-5-12)8-13-9-16;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2;/h2-7,9H,8H2,1H3,(H,13,16);8,12H,4-7H2,1-3H3;1-2H3;1H3
InChIKeyISCDCEVJRPYCQT-UHFFFAOYSA-N
MW447.62 g/mol
LogP3.63
Rot. Bonds5

About azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide

azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide (PubChem CID 166459667) has the molecular formula C24H41N5O3 and a molecular weight of 447.62 g/mol. Its IUPAC name is azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide.

Molecular Properties

Compound Nameazane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide
PubChem CID166459667
Molecular FormulaC24H41N5O3
Molecular Weight447.62 g/mol
Exact Mass447.32
IUPAC Nameazane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide
SMILESCC.CC(C)(C)CC(=O)N1CCC(O)C1.Cc1nccn1-c1ccc(CNC=O)cc1.N
InChIInChI=1S/C12H13N3O.C10H19NO2.C2H6.H3N/c1-10-14-6-7-15(10)12-4-2-11(3-5-12)8-13-9-16;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2;/h2-7,9H,8H2,1H3,(H,13,16);8,12H,4-7H2,1-3H3;1-2H3;1H3
InChIKeyISCDCEVJRPYCQT-UHFFFAOYSA-N
XLogP3.63
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide
CID 170613167
butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
CID 170613697
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide
CID 170613108
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 154679019
N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 170613704
ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 166540468
ethane;ethenamine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 157028597

Frequently Asked Questions

What is the IUPAC name of azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide?
The IUPAC name of azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide (CID 166459667) is azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide.
What is the SMILES notation for azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide?
The canonical SMILES for azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide is CC.CC(C)(C)CC(=O)N1CCC(O)C1.Cc1nccn1-c1ccc(CNC=O)cc1.N.
What is the InChIKey of azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide?
The InChIKey is ISCDCEVJRPYCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.C10H19NO2.C2H6.H3N/c1-10-14-6-7-15(10)12-4-2-11(3-5-12)8-13-9-16;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2;/h2-7,9H,8H2,1H3,(H,13,16);8,12H,4-7H2,1-3H3;1-2H3;1H3.
What are the key properties of azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide?
azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide has a molecular weight of 447.62 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide is sourced from PubChem (CID 166459667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).