2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide

C22H37N5O — CID 111364653

IUPAC2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C1CCCCC1)NCC(=O)N(C)C
InChIInChI=1S/C22H37N5O/c1-5-23-22(25-16-21(28)26(2)3)24-15-18-11-9-10-12-19(18)17-27(4)20-13-7-6-8-14-20/h9-12,20H,5-8,13-17H2,1-4H3,(H2,23,24,25)
InChIKeyOANNHRZCYUPPHC-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.59
Rot. Bonds8

About 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111364653) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111364653
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C1CCCCC1)NCC(=O)N(C)C
InChIInChI=1S/C22H37N5O/c1-5-23-22(25-16-21(28)26(2)3)24-15-18-11-9-10-12-19(18)17-27(4)20-13-7-6-8-14-20/h9-12,20H,5-8,13-17H2,1-4H3,(H2,23,24,25)
InChIKeyOANNHRZCYUPPHC-UHFFFAOYSA-N
XLogP2.59
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
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

2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
2-[[N'-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365000
2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364896
4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110964100
2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111775781
2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577
2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365060
2-[[N-(cyclohexylmethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863137
2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033362
2-[[N-ethyl-N'-[[2-(3-methylbutoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365907
2-[[N-cyclohexyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036232
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-propan-2-ylguanidine
CID 111077965

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 111364653) is 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\Cc1ccccc1CN(C)C1CCCCC1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is OANNHRZCYUPPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-5-23-22(25-16-21(28)26(2)3)24-15-18-11-9-10-12-19(18)17-27(4)20-13-7-6-8-14-20/h9-12,20H,5-8,13-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 387.57 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111364653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).