2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide

C12H24N4O2 — CID 76923658

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide
SMILESCCC(C(=O)NCC1CCCCN1C)C(N)=NO
InChIInChI=1S/C12H24N4O2/c1-3-10(11(13)15-18)12(17)14-8-9-6-4-5-7-16(9)2/h9-10,18H,3-8H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyKVFATEHPGHCLAT-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.36
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide

2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide (PubChem CID 76923658) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide
PubChem CID76923658
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide
SMILESCCC(C(=O)NCC1CCCCN1C)C(N)=NO
InChIInChI=1S/C12H24N4O2/c1-3-10(11(13)15-18)12(17)14-8-9-6-4-5-7-16(9)2/h9-10,18H,3-8H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyKVFATEHPGHCLAT-UHFFFAOYSA-N
XLogP0.36
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.36
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

(2S)-2-amino-N-[(1-methylpiperidin-2-yl)methyl]butanamide
CID 79023299
2-(N'-hydroxycarbamimidoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 76926774
3-amino-3-hydroxyimino-N-[(1-methylpiperidin-2-yl)methyl]propanamide
CID 76930279
N-[(1-methylpiperidin-2-yl)methyl]-2-sulfanylpropanamide
CID 107027013
2-(N'-hydroxycarbamimidoyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79350697
2-(2-ethylpiperidine-1-carbonyl)-N'-hydroxybutanimidamide
CID 76926378
2-[(1-methylpiperidin-2-yl)methylamino]ethylurea
CID 83111623
3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide
CID 106024016
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925874
2-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]pentanamide
CID 106024201
methyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 116655199
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide (CID 76923658) is 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide is CCC(C(=O)NCC1CCCCN1C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide?
The InChIKey is KVFATEHPGHCLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-3-10(11(13)15-18)12(17)14-8-9-6-4-5-7-16(9)2/h9-10,18H,3-8H2,1-2H3,(H2,13,15)(H,14,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide has a molecular weight of 256.35 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide is sourced from PubChem (CID 76923658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).