N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide

C15H25N5O — CID 111193428

IUPACN-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1ccccn1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C15H25N5O/c1-15(2,3)20-13(21)11-19-14(16-4)18-10-8-12-7-5-6-9-17-12/h5-7,9H,8,10-11H2,1-4H3,(H,20,21)(H2,16,18,19)
InChIKeyROVYIVRGVOJGJA-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.70
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide (PubChem CID 111193428) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
PubChem CID111193428
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1ccccn1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C15H25N5O/c1-15(2,3)20-13(21)11-19-14(16-4)18-10-8-12-7-5-6-9-17-12/h5-7,9H,8,10-11H2,1-4H3,(H,20,21)(H2,16,18,19)
InChIKeyROVYIVRGVOJGJA-UHFFFAOYSA-N
XLogP0.70
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111193761
N-tert-butyl-2-[[N'-methyl-N-(2-quinolin-8-ylethyl)carbamimidoyl]amino]acetamide
CID 111383121
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111194463
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194098
N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383661
N-tert-butyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110969575
2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111383571
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191889

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide (CID 111193428) is N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide is C/N=C(/NCCc1ccccn1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide?
The InChIKey is ROVYIVRGVOJGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c1-15(2,3)20-13(21)11-19-14(16-4)18-10-8-12-7-5-6-9-17-12/h5-7,9H,8,10-11H2,1-4H3,(H,20,21)(H2,16,18,19).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide has a molecular weight of 291.40 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111193428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).