N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide

C19H29F3N4O — CID 111009757

IUPACN,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCc1ccc(C(F)(F)F)cc1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C19H29F3N4O/c1-5-23-18(25(4)14-17(27)26(6-2)7-3)24-13-12-15-8-10-16(11-9-15)19(20,21)22/h8-11H,5-7,12-14H2,1-4H3,(H,23,24)
InChIKeyLXSKQVWKZJQECE-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.01
Rot. Bonds8

About N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111009757) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111009757
Molecular FormulaC19H29F3N4O
Molecular Weight386.46 g/mol
Exact Mass386.23
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCc1ccc(C(F)(F)F)cc1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C19H29F3N4O/c1-5-23-18(25(4)14-17(27)26(6-2)7-3)24-13-12-15-8-10-16(11-9-15)19(20,21)22/h8-11H,5-7,12-14H2,1-4H3,(H,23,24)
InChIKeyLXSKQVWKZJQECE-UHFFFAOYSA-N
XLogP3.01
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl 4-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]benzoate
CID 111010273
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]-methylamino]acetamide
CID 111009669
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965
N,N-diethyl-2-[[N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]carbamimidoyl]-methylamino]acetamide
CID 111510071
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide (CID 111009757) is N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\CCc1ccc(C(F)(F)F)cc1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is LXSKQVWKZJQECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O/c1-5-23-18(25(4)14-17(27)26(6-2)7-3)24-13-12-15-8-10-16(11-9-15)19(20,21)22/h8-11H,5-7,12-14H2,1-4H3,(H,23,24).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 386.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111009757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).