ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine

C24H46N4O4 — CID 154666033

IUPACethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine
SMILESCC.CC.CCCC(CC)C(C)NC=O.CN1C(=O)CC1C(=O)O.Cc1ccnc(N)c1
InChIInChI=1S/C9H19NO.C6H8N2.C5H7NO3.2C2H6/c1-4-6-9(5-2)8(3)10-7-11;1-5-2-3-8-6(7)4-5;1-6-3(5(8)9)2-4(6)7;2*1-2/h7-9H,4-6H2,1-3H3,(H,10,11);2-4H,1H3,(H2,7,8);3H,2H2,1H3,(H,8,9);2*1-2H3
InChIKeyIKFONVMLVYRXOG-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.27
Rot. Bonds7

About ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine

ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine (PubChem CID 154666033) has the molecular formula C24H46N4O4 and a molecular weight of 454.66 g/mol. Its IUPAC name is ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine.

Molecular Properties

Compound Nameethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine
PubChem CID154666033
Molecular FormulaC24H46N4O4
Molecular Weight454.66 g/mol
Exact Mass454.35
IUPAC Nameethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine
SMILESCC.CC.CCCC(CC)C(C)NC=O.CN1C(=O)CC1C(=O)O.Cc1ccnc(N)c1
InChIInChI=1S/C9H19NO.C6H8N2.C5H7NO3.2C2H6/c1-4-6-9(5-2)8(3)10-7-11;1-5-2-3-8-6(7)4-5;1-6-3(5(8)9)2-4(6)7;2*1-2/h7-9H,4-6H2,1-3H3,(H,10,11);2-4H,1H3,(H2,7,8);3H,2H2,1H3,(H,8,9);2*1-2H3
InChIKeyIKFONVMLVYRXOG-UHFFFAOYSA-N
XLogP4.27
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine?
The IUPAC name of ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine (CID 154666033) is ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine.
What is the SMILES notation for ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine?
The canonical SMILES for ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine is CC.CC.CCCC(CC)C(C)NC=O.CN1C(=O)CC1C(=O)O.Cc1ccnc(N)c1.
What is the InChIKey of ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine?
The InChIKey is IKFONVMLVYRXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C6H8N2.C5H7NO3.2C2H6/c1-4-6-9(5-2)8(3)10-7-11;1-5-2-3-8-6(7)4-5;1-6-3(5(8)9)2-4(6)7;2*1-2/h7-9H,4-6H2,1-3H3,(H,10,11);2-4H,1H3,(H2,7,8);3H,2H2,1H3,(H,8,9);2*1-2H3.
What are the key properties of ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine?
ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine has a molecular weight of 454.66 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-ethylhexan-2-yl)formamide;1-methyl-4-oxoazetidine-2-carboxylic acid;4-methylpyridin-2-amine is sourced from PubChem (CID 154666033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).