3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C18H30IN5O2 — CID 111189851

IUPAC3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H29N5O2.HI/c1-3-19-18(22-14-5-7-15(24)8-6-14)20-11-10-17(25)23-16-9-4-13(2)12-21-16;/h4,9,12,14-15,24H,3,5-8,10-11H2,1-2H3,(H2,19,20,22)(H,21,23,25);1H
InChIKeyCTLOSBAHVCMTEL-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.20
Rot. Bonds6

About 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111189851) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111189851
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Name3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H29N5O2.HI/c1-3-19-18(22-14-5-7-15(24)8-6-14)20-11-10-17(25)23-16-9-4-13(2)12-21-16;/h4,9,12,14-15,24H,3,5-8,10-11H2,1-2H3,(H2,19,20,22)(H,21,23,25);1H
InChIKeyCTLOSBAHVCMTEL-UHFFFAOYSA-N
XLogP2.20
TPSA98.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111189851) is 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NC1CCC(O)CC1.I.
What is the InChIKey of 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is CTLOSBAHVCMTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-3-19-18(22-14-5-7-15(24)8-6-14)20-11-10-17(25)23-16-9-4-13(2)12-21-16;/h4,9,12,14-15,24H,3,5-8,10-11H2,1-2H3,(H2,19,20,22)(H,21,23,25);1H.
What are the key properties of 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111189851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).