N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide

C12H22N4O3 — CID 80596725

IUPACN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide
SMILESCCN(CC(=O)NC(C)C)C(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C12H22N4O3/c1-4-16(7-9(17)14-8(2)3)11(18)12(5-6-12)10(13)15-19/h8,19H,4-7H2,1-3H3,(H2,13,15)(H,14,17)
InChIKeyIFTPZGDXRQIKDK-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.11
Rot. Bonds6

About N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide

N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide (PubChem CID 80596725) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide
PubChem CID80596725
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC NameN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide
SMILESCCN(CC(=O)NC(C)C)C(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C12H22N4O3/c1-4-16(7-9(17)14-8(2)3)11(18)12(5-6-12)10(13)15-19/h8,19H,4-7H2,1-3H3,(H2,13,15)(H,14,17)
InChIKeyIFTPZGDXRQIKDK-UHFFFAOYSA-N
XLogP-0.11
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.11
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-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
CID 76921395
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 80597509
N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 103103732
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 79470174
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 79470522
2-[carbamoyl(ethyl)amino]-N-propan-2-ylacetamide
CID 60703127
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
N-butyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920770
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)cycloheptane-1-carboxamide
CID 79376709
3-amino-N-ethyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 113416182
(2R)-2-amino-N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 79012433

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide (CID 80596725) is N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide is CCN(CC(=O)NC(C)C)C(=O)C1(C(N)=NO)CC1.
What is the InChIKey of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide?
The InChIKey is IFTPZGDXRQIKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-4-16(7-9(17)14-8(2)3)11(18)12(5-6-12)10(13)15-19/h8,19H,4-7H2,1-3H3,(H2,13,15)(H,14,17).
What are the key properties of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide?
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide has a molecular weight of 270.33 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80596725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).