N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide

C14H19F3N4O2 — CID 111597740

IUPACN-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCCNC(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N4O2/c1-2-7-19-12(22)9-21-13(18)20-8-10-3-5-11(6-4-10)23-14(15,16)17/h3-6H,2,7-9H2,1H3,(H,19,22)(H3,18,20,21)
InChIKeyBHGBASBFNPAPDL-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.52
Rot. Bonds7

About N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide

N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111597740) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111597740
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC NameN-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCCNC(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N4O2/c1-2-7-19-12(22)9-21-13(18)20-8-10-3-5-11(6-4-10)23-14(15,16)17/h3-6H,2,7-9H2,1H3,(H,19,22)(H3,18,20,21)
InChIKeyBHGBASBFNPAPDL-UHFFFAOYSA-N
XLogP1.52
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.52
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

N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597828
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111597827
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
CID 111032162
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599056
N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111599581
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111597740) is N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide is CCCNC(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is BHGBASBFNPAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-2-7-19-12(22)9-21-13(18)20-8-10-3-5-11(6-4-10)23-14(15,16)17/h3-6H,2,7-9H2,1H3,(H,19,22)(H3,18,20,21).
What are the key properties of N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 332.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111597740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).