N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide

C12H22N4O2 — CID 80596682

IUPACN-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
SMILESCN(CCNC(=O)C1(C(N)=NO)CCC1)C1CC1
InChIInChI=1S/C12H22N4O2/c1-16(9-3-4-9)8-7-14-11(17)12(5-2-6-12)10(13)15-18/h9,18H,2-8H2,1H3,(H2,13,15)(H,14,17)
InChIKeySMZCWWIRNBSREW-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.11
Rot. Bonds6

About N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide

N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide (PubChem CID 80596682) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
PubChem CID80596682
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
SMILESCN(CCNC(=O)C1(C(N)=NO)CCC1)C1CC1
InChIInChI=1S/C12H22N4O2/c1-16(9-3-4-9)8-7-14-11(17)12(5-2-6-12)10(13)15-18/h9,18H,2-8H2,1H3,(H2,13,15)(H,14,17)
InChIKeySMZCWWIRNBSREW-UHFFFAOYSA-N
XLogP0.11
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.11
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

1-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]cyclobutane-1-carboxamide
CID 80589183
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919736
N-[2-(dimethylcarbamoylamino)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 83112793
N-[4-(dimethylamino)butyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76929669
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
1-(N'-hydroxycarbamimidoyl)-N-[3-[methyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide
CID 106041260
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-hydroxyimino-2-methylpropanamide
CID 76979808
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211
N-[3-(ethylamino)-3-oxopropyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 113410980
N-(2-cyclobutylethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 104864523
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80597435

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide (CID 80596682) is N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide is CN(CCNC(=O)C1(C(N)=NO)CCC1)C1CC1.
What is the InChIKey of N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The InChIKey is SMZCWWIRNBSREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-16(9-3-4-9)8-7-14-11(17)12(5-2-6-12)10(13)15-18/h9,18H,2-8H2,1H3,(H2,13,15)(H,14,17).
What are the key properties of N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide has a molecular weight of 254.33 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-[2-[cyclopropyl(methyl)amino]ethyl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80596682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).