N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

C13H24N4O3 — CID 76921536

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(CC)(C(=O)N(C)CC(=O)NC1CC1)C(N)=NO
InChIInChI=1S/C13H24N4O3/c1-4-13(5-2,11(14)16-20)12(19)17(3)8-10(18)15-9-6-7-9/h9,20H,4-8H2,1-3H3,(H2,14,16)(H,15,18)
InChIKeyVWQDRXHAOXXBKK-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.28
Rot. Bonds7

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (PubChem CID 76921536) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
PubChem CID76921536
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(CC)(C(=O)N(C)CC(=O)NC1CC1)C(N)=NO
InChIInChI=1S/C13H24N4O3/c1-4-13(5-2,11(14)16-20)12(19)17(3)8-10(18)15-9-6-7-9/h9,20H,4-8H2,1-3H3,(H2,14,16)(H,15,18)
InChIKeyVWQDRXHAOXXBKK-UHFFFAOYSA-N
XLogP0.28
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.28
H-Bond Donors ≤ 53
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-cyclopropyl-2-[(N'-hydroxycarbamimidoyl)-methylamino]acetamide
CID 76944463
2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79797261
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76924132
N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)butanamide
CID 76921421
2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methoxypropyl)-N-methylbutanamide
CID 55140482
2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-methylamino]acetic acid
CID 55003311
(2R)-2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylpropanamide
CID 78972028
2-[(1-amino-2-methylbutan-2-yl)-methylamino]-N-cyclopropylacetamide
CID 62010381
2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 76893534
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061118
2-(N'-hydroxycarbamimidoyl)-N-(4-hydroxycyclohexyl)-2-propylpentanamide
CID 76924998
2-(dimethylaminocarbamoyl)-2-ethyl-N'-hydroxybutanimidamide
CID 83023535

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (CID 76921536) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is CCC(CC)(C(=O)N(C)CC(=O)NC1CC1)C(N)=NO.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The InChIKey is VWQDRXHAOXXBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-4-13(5-2,11(14)16-20)12(19)17(3)8-10(18)15-9-6-7-9/h9,20H,4-8H2,1-3H3,(H2,14,16)(H,15,18).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide has a molecular weight of 284.36 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is sourced from PubChem (CID 76921536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).