N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide

C16H25F3N6O — CID 111385124

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H25F3N6O/c1-15(2,3)25-12(26)10-24-14(20-4)23-9-8-22-13-11(16(17,18)19)6-5-7-21-13/h5-7H,8-10H2,1-4H3,(H,21,22)(H,25,26)(H2,20,23,24)
InChIKeyYADDNANWOMIYEA-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.59
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide (PubChem CID 111385124) has the molecular formula C16H25F3N6O and a molecular weight of 374.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
PubChem CID111385124
Molecular FormulaC16H25F3N6O
Molecular Weight374.41 g/mol
Exact Mass374.20
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H25F3N6O/c1-15(2,3)25-12(26)10-24-14(20-4)23-9-8-22-13-11(16(17,18)19)6-5-7-21-13/h5-7H,8-10H2,1-4H3,(H,21,22)(H,25,26)(H2,20,23,24)
InChIKeyYADDNANWOMIYEA-UHFFFAOYSA-N
XLogP1.59
TPSA90.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methylpropyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111179598
1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111239266
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111360463
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111362643
1-butan-2-yl-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110944156
1-(furan-2-ylmethyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110934323
N-tert-butyl-2-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111776179
N-tert-butyl-2-[[N'-methyl-N-(2-quinolin-8-ylethyl)carbamimidoyl]amino]acetamide
CID 111383121
N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111193428
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111216160
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668161
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111865022

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide (CID 111385124) is N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCNc1ncccc1C(F)(F)F)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide?
The InChIKey is YADDNANWOMIYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N6O/c1-15(2,3)25-12(26)10-24-14(20-4)23-9-8-22-13-11(16(17,18)19)6-5-7-21-13/h5-7H,8-10H2,1-4H3,(H,21,22)(H,25,26)(H2,20,23,24).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide has a molecular weight of 374.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 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-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).