3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide

C19H31IN4O — CID 110951957

IUPAC3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCCCC1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H30N4O.HI/c1-20-19(23(2)15-16-9-5-3-6-10-16)21-14-13-18(24)22-17-11-7-4-8-12-17;/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3,(H,20,21)(H,22,24);1H
InChIKeyTUBMHJGPNAFTIU-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.15
Rot. Bonds6

About 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide

3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide (PubChem CID 110951957) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide
PubChem CID110951957
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCCCC1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H30N4O.HI/c1-20-19(23(2)15-16-9-5-3-6-10-16)21-14-13-18(24)22-17-11-7-4-8-12-17;/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3,(H,20,21)(H,22,24);1H
InChIKeyTUBMHJGPNAFTIU-UHFFFAOYSA-N
XLogP3.15
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
CID 111299141
4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111292922
N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111286061
N-cyclohexyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111300052
N'-benzyl-N-cyclododecyl-N'-methyloxamide
CID 108517350
N'-benzyl-N-cyclopentyl-N'-methylpropanediamide
CID 108942140
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111292802
4-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111275864
N-cyclopropyl-4-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111273396
2-[benzyl(methyl)amino]-N-cyclohexylacetamide
CID 54808837
N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110951922

Frequently Asked Questions

What is the IUPAC name of 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide?
The IUPAC name of 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide (CID 110951957) is 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide.
What is the SMILES notation for 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide?
The canonical SMILES for 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide is C/N=C(/NCCC(=O)NC1CCCCC1)N(C)Cc1ccccc1.I.
What is the InChIKey of 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide?
The InChIKey is TUBMHJGPNAFTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-20-19(23(2)15-16-9-5-3-6-10-16)21-14-13-18(24)22-17-11-7-4-8-12-17;/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3,(H,20,21)(H,22,24);1H.
What are the key properties of 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide?
3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide is sourced from PubChem (CID 110951957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).