N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide

C17H27FN4O — CID 111010475

IUPACN,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1cccc(F)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C17H27FN4O/c1-5-19-17(20-12-14-9-8-10-15(18)11-14)21(4)13-16(23)22(6-2)7-3/h8-11H,5-7,12-13H2,1-4H3,(H,19,20)
InChIKeyZRZAFXVEIARMIH-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.09
Rot. Bonds7

About N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111010475) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111010475
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1cccc(F)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C17H27FN4O/c1-5-19-17(20-12-14-9-8-10-15(18)11-14)21(4)13-16(23)22(6-2)7-3/h8-11H,5-7,12-13H2,1-4H3,(H,19,20)
InChIKeyZRZAFXVEIARMIH-UHFFFAOYSA-N
XLogP2.09
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.09
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

2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111009653
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111009579
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111010263
N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111285186
N,N-diethyl-2-[[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009789
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide (CID 111010475) is N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\Cc1cccc(F)c1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is ZRZAFXVEIARMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-5-19-17(20-12-14-9-8-10-15(18)11-14)21(4)13-16(23)22(6-2)7-3/h8-11H,5-7,12-13H2,1-4H3,(H,19,20).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 322.43 g/mol, XLogP of 2.09, 7 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'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111010475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).