N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide

C23H38N4O2 — CID 109477576

IUPACN-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H38N4O2/c1-3-24-22(26-19-23(15-17-28)13-8-5-9-14-23)25-16-12-21(29)27(2)18-20-10-6-4-7-11-20/h4,6-7,10-11,28H,3,5,8-9,12-19H2,1-2H3,(H2,24,25,26)
InChIKeyLHIRGXAJFKZFQJ-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.92
Rot. Bonds10

About N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide

N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide (PubChem CID 109477576) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide
PubChem CID109477576
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC NameN-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H38N4O2/c1-3-24-22(26-19-23(15-17-28)13-8-5-9-14-23)25-16-12-21(29)27(2)18-20-10-6-4-7-11-20/h4,6-7,10-11,28H,3,5,8-9,12-19H2,1-2H3,(H2,24,25,26)
InChIKeyLHIRGXAJFKZFQJ-UHFFFAOYSA-N
XLogP2.92
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.92
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

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477172
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109476891
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 109477949
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477065
N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111232840
N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111224268
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 109476549
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111606430
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111627434

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide (CID 109477576) is N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide is CCN/C(=N\CC1(CCO)CCCCC1)NCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is LHIRGXAJFKZFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-3-24-22(26-19-23(15-17-28)13-8-5-9-14-23)25-16-12-21(29)27(2)18-20-10-6-4-7-11-20/h4,6-7,10-11,28H,3,5,8-9,12-19H2,1-2H3,(H2,24,25,26).
What are the key properties of N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide?
N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 402.58 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 109477576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).