N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C13H27N5O2 — CID 77011321

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCC1CN(C)CCN1C)C(N)=NO
InChIInChI=1S/C13H27N5O2/c1-9(2)11(12(14)16-20)13(19)15-7-10-8-17(3)5-6-18(10)4/h9-11,20H,5-8H2,1-4H3,(H2,14,16)(H,15,19)
InChIKeyCQEFIDMVHGJZJT-UHFFFAOYSA-N
MW285.39 g/mol
LogP-0.63
Rot. Bonds5

About N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 77011321) has the molecular formula C13H27N5O2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID77011321
Molecular FormulaC13H27N5O2
Molecular Weight285.39 g/mol
Exact Mass285.22
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCC1CN(C)CCN1C)C(N)=NO
InChIInChI=1S/C13H27N5O2/c1-9(2)11(12(14)16-20)13(19)15-7-10-8-17(3)5-6-18(10)4/h9-11,20H,5-8H2,1-4H3,(H2,14,16)(H,15,19)
InChIKeyCQEFIDMVHGJZJT-UHFFFAOYSA-N
XLogP-0.63
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
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

N-(cyclopentylmethyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925494
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 77011298
3-[(1,4-dimethylpiperazin-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77029960
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1-methylpyrrolidin-3-yl)butanamide
CID 76925984
2-(aminomethyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]butanamide
CID 63898587
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111
5-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylpentanamide
CID 82688861
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-hydroxy-2,3-dimethylbutanamide
CID 154789742
(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 77011321) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CC(C)C(C(=O)NCC1CN(C)CCN1C)C(N)=NO.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is CQEFIDMVHGJZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5O2/c1-9(2)11(12(14)16-20)13(19)15-7-10-8-17(3)5-6-18(10)4/h9-11,20H,5-8H2,1-4H3,(H2,14,16)(H,15,19).
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 285.39 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 77011321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).