N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide

C13H25N7O — CID 111706383

IUPACN-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCc1ncnn1C
InChIInChI=1S/C13H25N7O/c1-5-10(2)19-12(21)6-7-15-13(14-3)16-8-11-17-9-18-20(11)4/h9-10H,5-8H2,1-4H3,(H,19,21)(H2,14,15,16)
InChIKeyUPHSRRKQMYDXCJ-UHFFFAOYSA-N
MW295.39 g/mol
LogP-0.22
Rot. Bonds7

About N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111706383) has the molecular formula C13H25N7O and a molecular weight of 295.39 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111706383
Molecular FormulaC13H25N7O
Molecular Weight295.39 g/mol
Exact Mass295.21
IUPAC NameN-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCc1ncnn1C
InChIInChI=1S/C13H25N7O/c1-5-10(2)19-12(21)6-7-15-13(14-3)16-8-11-17-9-18-20(11)4/h9-10H,5-8H2,1-4H3,(H,19,21)(H2,14,15,16)
InChIKeyUPHSRRKQMYDXCJ-UHFFFAOYSA-N
XLogP-0.22
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 5-0.22
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'}

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Related Compounds

N-butan-2-yl-4-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705455
N-butan-2-yl-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705581
3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111705067
N-butan-2-yl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110970995
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111534604
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
1-[2-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111707795
3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide (CID 111706383) is N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide is CCC(C)NC(=O)CCN/C(=N\C)NCc1ncnn1C.
What is the InChIKey of N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is UPHSRRKQMYDXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7O/c1-5-10(2)19-12(21)6-7-15-13(14-3)16-8-11-17-9-18-20(11)4/h9-10H,5-8H2,1-4H3,(H,19,21)(H2,14,15,16).
What are the key properties of N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 295.39 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111706383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).