2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

C19H30N4O — CID 111010407

IUPAC2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CC1Cc2ccccc21)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C19H30N4O/c1-5-20-19(22(4)14-18(24)23(6-2)7-3)21-13-16-12-15-10-8-9-11-17(15)16/h8-11,16H,5-7,12-14H2,1-4H3,(H,20,21)
InChIKeyDQOZEZKKAJQYMB-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.09
Rot. Bonds7

About 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (PubChem CID 111010407) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
PubChem CID111010407
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CC1Cc2ccccc21)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C19H30N4O/c1-5-20-19(22(4)14-18(24)23(6-2)7-3)21-13-16-12-15-10-8-9-11-17(15)16/h8-11,16H,5-7,12-14H2,1-4H3,(H,20,21)
InChIKeyDQOZEZKKAJQYMB-UHFFFAOYSA-N
XLogP2.09
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
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'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010397
2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010002
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
N,N-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]-methylamino]acetamide
CID 111009669
N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009169
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111009577

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (CID 111010407) is 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is CCN/C(=N\CC1Cc2ccccc21)N(C)CC(=O)N(CC)CC.
What is the InChIKey of 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The InChIKey is DQOZEZKKAJQYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-5-20-19(22(4)14-18(24)23(6-2)7-3)21-13-16-12-15-10-8-9-11-17(15)16/h8-11,16H,5-7,12-14H2,1-4H3,(H,20,21).
What are the key properties of 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide has a molecular weight of 330.48 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 2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 111010407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).