N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane

C27H51ClN8 — CID 162216152

IUPACN'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane
SMILESC.CCCCC(N)=N/C(N)=N/CC(CC)CCCC.CCCCC(N)=N/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C14H30N4.C12H17ClN4.CH4/c1-4-7-9-12(6-3)11-17-14(16)18-13(15)10-8-5-2;1-2-3-4-11(14)17-12(15)16-10-7-5-9(13)6-8-10;/h12H,4-11H2,1-3H3,(H4,15,16,17,18);5-8H,2-4H2,1H3,(H4,14,15,16,17);1H4
InChIKeyZTMLCXGTQRVZOM-UHFFFAOYSA-N
MW523.21 g/mol
LogP6.53
Rot. Bonds13

About N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane

N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane (PubChem CID 162216152) has the molecular formula C27H51ClN8 and a molecular weight of 523.21 g/mol. Its IUPAC name is N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane.

Molecular Properties

Compound NameN'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane
PubChem CID162216152
Molecular FormulaC27H51ClN8
Molecular Weight523.21 g/mol
Exact Mass522.39
IUPAC NameN'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane
SMILESC.CCCCC(N)=N/C(N)=N/CC(CC)CCCC.CCCCC(N)=N/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C14H30N4.C12H17ClN4.CH4/c1-4-7-9-12(6-3)11-17-14(16)18-13(15)10-8-5-2;1-2-3-4-11(14)17-12(15)16-10-7-5-9(13)6-8-10;/h12H,4-11H2,1-3H3,(H4,15,16,17,18);5-8H,2-4H2,1H3,(H4,14,15,16,17);1H4
InChIKeyZTMLCXGTQRVZOM-UHFFFAOYSA-N
XLogP6.53
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.21
LogP ≤ 56.53
H-Bond Donors ≤ 54
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

N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide
CID 21300079
1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide
CID 140591662
1-(4-chlorophenyl)-N-[(2R)-2-ethylhexyl]methanimine
CID 92541995
bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
N'-(4-chlorophenyl)-3-methylbutanimidamide
CID 22285644
1-(diaminomethylidene)-2-(2-ethyl-4-hydroxybutyl)guanidine
CID 83036993
N'-(4-chlorophenyl)-6-(4-heptan-3-ylpiperazin-1-yl)naphthalene-2-carboximidamide
CID 143072514
2-(4-chlorophenyl)-4-ethyl-N-methyloctan-1-amine
CID 79441273
2-(2-ethylhexyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111022489
1-(4-chlorophenyl)-3-ethyl-N-methylheptan-1-amine
CID 55186033
1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
CID 18968508
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
CID 66035269

Frequently Asked Questions

What is the IUPAC name of N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane?
The IUPAC name of N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane (CID 162216152) is N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane.
What is the SMILES notation for N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane?
The canonical SMILES for N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane is C.CCCCC(N)=N/C(N)=N/CC(CC)CCCC.CCCCC(N)=N/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane?
The InChIKey is ZTMLCXGTQRVZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4.C12H17ClN4.CH4/c1-4-7-9-12(6-3)11-17-14(16)18-13(15)10-8-5-2;1-2-3-4-11(14)17-12(15)16-10-7-5-9(13)6-8-10;/h12H,4-11H2,1-3H3,(H4,15,16,17,18);5-8H,2-4H2,1H3,(H4,14,15,16,17);1H4.
What are the key properties of N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane?
N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane has a molecular weight of 523.21 g/mol, XLogP of 6.53, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane is sourced from PubChem (CID 162216152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).