1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide

C12H22N4O2 — CID 114137873

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
SMILESCN1CCCC1CNC(=O)C1(C(N)=NO)CCC1
InChIInChI=1S/C12H22N4O2/c1-16-7-2-4-9(16)8-14-11(17)12(5-3-6-12)10(13)15-18/h9,18H,2-8H2,1H3,(H2,13,15)(H,14,17)
InChIKeyYVRMIUCHIPZHOV-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.11
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide (PubChem CID 114137873) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
PubChem CID114137873
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
SMILESCN1CCCC1CNC(=O)C1(C(N)=NO)CCC1
InChIInChI=1S/C12H22N4O2/c1-16-7-2-4-9(16)8-14-11(17)12(5-3-6-12)10(13)15-18/h9,18H,2-8H2,1H3,(H2,13,15)(H,14,17)
InChIKeyYVRMIUCHIPZHOV-UHFFFAOYSA-N
XLogP0.11
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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

N-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 77011298
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxamide
CID 80597258
1-amino-N-[(1-methylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814042
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
CID 76920812
4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
CID 106023728
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide
CID 76920724
1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
CID 106023710
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919567
1-(N'-hydroxycarbamimidoyl)-N-(2-methylcyclopropyl)cyclobutane-1-carboxamide
CID 80597646
3-amino-3-hydroxyimino-N-[(1-methylpiperidin-2-yl)methyl]propanamide
CID 76930279
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111
N-(2,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80593987

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide (CID 114137873) is 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide is CN1CCCC1CNC(=O)C1(C(N)=NO)CCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide?
The InChIKey is YVRMIUCHIPZHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-16-7-2-4-9(16)8-14-11(17)12(5-3-6-12)10(13)15-18/h9,18H,2-8H2,1H3,(H2,13,15)(H,14,17).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 114137873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).