3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide

C26H52N4O4 — CID 142109829

IUPAC3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide
SMILESC.C=C(CC(C)C)NC(C=O)C(C)(C)C.CCCC(NC(=O)C1CCCN1C)C(C)=O.NC=O
InChIInChI=1S/C12H22N2O2.C12H23NO.CH3NO.CH4/c1-4-6-10(9(2)15)13-12(16)11-7-5-8-14(11)3;1-9(2)7-10(3)13-11(8-14)12(4,5)6;2-1-3;/h10-11H,4-8H2,1-3H3,(H,13,16);8-9,11,13H,3,7H2,1-2,4-6H3;1H,(H2,2,3);1H4
InChIKeyCPAFZAJRQAYNIX-UHFFFAOYSA-N
MW484.73 g/mol
LogP3.44
Rot. Bonds10

About 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide

3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 142109829) has the molecular formula C26H52N4O4 and a molecular weight of 484.73 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide
PubChem CID142109829
Molecular FormulaC26H52N4O4
Molecular Weight484.73 g/mol
Exact Mass484.40
IUPAC Name3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide
SMILESC.C=C(CC(C)C)NC(C=O)C(C)(C)C.CCCC(NC(=O)C1CCCN1C)C(C)=O.NC=O
InChIInChI=1S/C12H22N2O2.C12H23NO.CH3NO.CH4/c1-4-6-10(9(2)15)13-12(16)11-7-5-8-14(11)3;1-9(2)7-10(3)13-11(8-14)12(4,5)6;2-1-3;/h10-11H,4-8H2,1-3H3,(H,13,16);8-9,11,13H,3,7H2,1-2,4-6H3;1H,(H2,2,3);1H4
InChIKeyCPAFZAJRQAYNIX-UHFFFAOYSA-N
XLogP3.44
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide (CID 142109829) is 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide is C.C=C(CC(C)C)NC(C=O)C(C)(C)C.CCCC(NC(=O)C1CCCN1C)C(C)=O.NC=O.
What is the InChIKey of 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is CPAFZAJRQAYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C12H23NO.CH3NO.CH4/c1-4-6-10(9(2)15)13-12(16)11-7-5-8-14(11)3;1-9(2)7-10(3)13-11(8-14)12(4,5)6;2-1-3;/h10-11H,4-8H2,1-3H3,(H,13,16);8-9,11,13H,3,7H2,1-2,4-6H3;1H,(H2,2,3);1H4.
What are the key properties of 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide?
3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 484.73 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-methylpent-1-en-2-ylamino)butanal;formamide;methane;1-methyl-N-(2-oxohexan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142109829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).