N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C20H35IN4O — CID 111173702

IUPACN-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NC(C)CCCC(C)C.I
InChIInChI=1S/C20H34N4O.HI/c1-15(2)7-6-8-16(3)23-20(21-5)22-14-13-18-9-11-19(12-10-18)24-17(4)25;/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,24,25)(H2,21,22,23);1H
InChIKeyCHPXRPCXYOBNMO-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.19
Rot. Bonds9

About N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111173702) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111173702
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC NameN-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NC(C)CCCC(C)C.I
InChIInChI=1S/C20H34N4O.HI/c1-15(2)7-6-8-16(3)23-20(21-5)22-14-13-18-9-11-19(12-10-18)24-17(4)25;/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,24,25)(H2,21,22,23);1H
InChIKeyCHPXRPCXYOBNMO-UHFFFAOYSA-N
XLogP4.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.19
H-Bond Donors ≤ 53
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-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 110965082
N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111246901
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111629421
N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111772768
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
N-[4-[2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111622683
N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111947212
methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111203699
2-methyl-1-(6-methylheptan-2-yl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111173162
N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111611999

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111173702) is N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)NC(C)CCCC(C)C.I.
What is the InChIKey of N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is CHPXRPCXYOBNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-15(2)7-6-8-16(3)23-20(21-5)22-14-13-18-9-11-19(12-10-18)24-17(4)25;/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111173702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).