2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide

C14H22N4O2 — CID 76920402

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide
SMILESCCC(CC)(C(=O)N(C)Cc1ccncc1)C(N)=NO
InChIInChI=1S/C14H22N4O2/c1-4-14(5-2,12(15)17-20)13(19)18(3)10-11-6-8-16-9-7-11/h6-9,20H,4-5,10H2,1-3H3,(H2,15,17)
InChIKeyGEEQRLOUKHXFIH-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.59
Rot. Bonds6

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide (PubChem CID 76920402) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide
PubChem CID76920402
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide
SMILESCCC(CC)(C(=O)N(C)Cc1ccncc1)C(N)=NO
InChIInChI=1S/C14H22N4O2/c1-4-14(5-2,12(15)17-20)13(19)18(3)10-11-6-8-16-9-7-11/h6-9,20H,4-5,10H2,1-3H3,(H2,15,17)
InChIKeyGEEQRLOUKHXFIH-UHFFFAOYSA-N
XLogP1.59
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76921020
2-amino-N,2-dimethyl-N-(pyridin-4-ylmethyl)propanamide
CID 61266560
2-bromo-N,2-dimethyl-N-(pyridin-4-ylmethyl)propanamide
CID 82109726
2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-(pyridin-3-ylmethyl)butanamide
CID 114292663
2-amino-N-methyl-2-phenyl-N-(pyridin-4-ylmethyl)propanamide;dihydrochloride
CID 120597643
2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 43564268
2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 114292736
2-ethyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoic acid
CID 114990218
2-amino-N-methyl-N-(pyridin-4-ylmethyl)butanediamide
CID 54928061
2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920790
N-benzyl-N,N',2,2-tetramethyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108962257
N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76921536

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide (CID 76920402) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide is CCC(CC)(C(=O)N(C)Cc1ccncc1)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide?
The InChIKey is GEEQRLOUKHXFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-4-14(5-2,12(15)17-20)13(19)18(3)10-11-6-8-16-9-7-11/h6-9,20H,4-5,10H2,1-3H3,(H2,15,17).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide has a molecular weight of 278.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-4-ylmethyl)butanamide is sourced from PubChem (CID 76920402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).