2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide

C12H21N5O2 — CID 114292968

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
SMILESCCC(C)(C(=O)N(C)Cc1nccn1C)/C(N)=N/O
InChIInChI=1S/C12H21N5O2/c1-5-12(2,10(13)15-19)11(18)17(4)8-9-14-6-7-16(9)3/h6-7,19H,5,8H2,1-4H3,(H2,13,15)
InChIKeyXMRBSCCKRWNMNV-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.54
Rot. Bonds5

About 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide

2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 114292968) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
PubChem CID114292968
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
SMILESCCC(C)(C(=O)N(C)Cc1nccn1C)/C(N)=N/O
InChIInChI=1S/C12H21N5O2/c1-5-12(2,10(13)15-19)11(18)17(4)8-9-14-6-7-16(9)3/h6-7,19H,5,8H2,1-4H3,(H2,13,15)
InChIKeyXMRBSCCKRWNMNV-UHFFFAOYSA-N
XLogP0.54
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(aminomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 114290676
2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 114292736
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 79805245
2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-(pyridin-3-ylmethyl)butanamide
CID 114292663
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 80593803
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 76985325
N'-hydroxy-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethanimidamide
CID 76982036
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 107904600
2-(aminomethyl)-N,4,4-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pentanamide
CID 107471639
2-amino-N-cyclopropyl-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 79813594
2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanamide
CID 63024945
2-N,2-dimethyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine
CID 63015159

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide (CID 114292968) is 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide is CCC(C)(C(=O)N(C)Cc1nccn1C)/C(N)=N/O.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide?
The InChIKey is XMRBSCCKRWNMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-5-12(2,10(13)15-19)11(18)17(4)8-9-14-6-7-16(9)3/h6-7,19H,5,8H2,1-4H3,(H2,13,15).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 267.33 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 114292968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).