N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide

C14H26N6O — CID 111767771

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCn1cc(C)cn1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C14H26N6O/c1-11-8-18-20(10-11)7-6-16-13(15-5)17-9-12(21)19-14(2,3)4/h8,10H,6-7,9H2,1-5H3,(H,19,21)(H2,15,16,17)
InChIKeyLZHXYIFHCGYERQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP0.27
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide (PubChem CID 111767771) has the molecular formula C14H26N6O and a molecular weight of 294.40 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide
PubChem CID111767771
Molecular FormulaC14H26N6O
Molecular Weight294.40 g/mol
Exact Mass294.22
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCn1cc(C)cn1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C14H26N6O/c1-11-8-18-20(10-11)7-6-16-13(15-5)17-9-12(21)19-14(2,3)4/h8,10H,6-7,9H2,1-5H3,(H,19,21)(H2,15,16,17)
InChIKeyLZHXYIFHCGYERQ-UHFFFAOYSA-N
XLogP0.27
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.27
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'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide (CID 111767771) is N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCn1cc(C)cn1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide?
The InChIKey is LZHXYIFHCGYERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O/c1-11-8-18-20(10-11)7-6-16-13(15-5)17-9-12(21)19-14(2,3)4/h8,10H,6-7,9H2,1-5H3,(H,19,21)(H2,15,16,17).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide has a molecular weight of 294.40 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111767771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).