N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide

C12H23N3O3 — CID 80597255

IUPACN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide
SMILESCCN(C(=O)C1(C(N)=NO)CCC1)C(C)COC
InChIInChI=1S/C12H23N3O3/c1-4-15(9(2)8-18-3)11(16)12(6-5-7-12)10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14)
InChIKeyNWIKBYDUOWPCTH-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.79
Rot. Bonds6

About N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide

N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide (PubChem CID 80597255) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide
PubChem CID80597255
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide
SMILESCCN(C(=O)C1(C(N)=NO)CCC1)C(C)COC
InChIInChI=1S/C12H23N3O3/c1-4-15(9(2)8-18-3)11(16)12(6-5-7-12)10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14)
InChIKeyNWIKBYDUOWPCTH-UHFFFAOYSA-N
XLogP0.79
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.79
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-butan-2-yl-1-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921371
N-(2-amino-2-oxoethyl)-1-(N'-hydroxycarbamimidoyl)-N-propan-2-ylcyclopentane-1-carboxamide
CID 76921107
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 76921426
1-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921125
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80591437
4-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)-N-propan-2-yloxane-4-carboxamide
CID 82961261
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 80597509
N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80597583
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 79470174
1-ethyl-2-hydroxy-1-(1-methoxypropan-2-yl)guanidine
CID 76944335
1-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N-methylcyclopentane-1-carboxamide
CID 104553308
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 79470522

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide (CID 80597255) is N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide is CCN(C(=O)C1(C(N)=NO)CCC1)C(C)COC.
What is the InChIKey of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide?
The InChIKey is NWIKBYDUOWPCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-15(9(2)8-18-3)11(16)12(6-5-7-12)10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14).
What are the key properties of N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide?
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide has a molecular weight of 257.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80597255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).