N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

C18H36N4O — CID 111928512

IUPACN-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCCC1CCCCC1)NCCNC(=O)C(C)C
InChIInChI=1S/C18H36N4O/c1-4-19-18(22-14-13-20-17(23)15(2)3)21-12-8-11-16-9-6-5-7-10-16/h15-16H,4-14H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyLKEGJQLZJLMYLF-UHFFFAOYSA-N
MW324.51 g/mol
LogP2.67
Rot. Bonds9

About N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111928512) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111928512
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC NameN-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCCC1CCCCC1)NCCNC(=O)C(C)C
InChIInChI=1S/C18H36N4O/c1-4-19-18(22-14-13-20-17(23)15(2)3)21-12-8-11-16-9-6-5-7-10-16/h15-16H,4-14H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyLKEGJQLZJLMYLF-UHFFFAOYSA-N
XLogP2.67
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111947469
2-(4-cyclopentylbutyl)-1,3-diethylguanidine
CID 111465882
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclohexylpropyl)-3-ethylguanidine
CID 111947275
3-[[N'-(3-cyclopentylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111946698
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclopentylpropyl)-3-ethylguanidine
CID 111946411
2-(3-cyclohexylpropyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366350
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141
4-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111947391
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclohexylacetamide
CID 111150491
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111946727
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111947635
methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111608709

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111928512) is N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCCC1CCCCC1)NCCNC(=O)C(C)C.
What is the InChIKey of N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is LKEGJQLZJLMYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-4-19-18(22-14-13-20-17(23)15(2)3)21-12-8-11-16-9-6-5-7-10-16/h15-16H,4-14H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 324.51 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111928512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).