2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C22H38IN5O — CID 111947586

IUPAC2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCCCC1CCCCC1.I
InChIInChI=1S/C22H37N5O.HI/c1-3-23-22(25-16-9-12-19-10-5-4-6-11-19)26-18-21(28)27(2)17-14-20-13-7-8-15-24-20;/h7-8,13,15,19H,3-6,9-12,14,16-18H2,1-2H3,(H2,23,25,26);1H
InChIKeyBEGUCXFQCIAFKJ-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.62
Rot. Bonds10

About 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111947586) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID111947586
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCCCC1CCCCC1.I
InChIInChI=1S/C22H37N5O.HI/c1-3-23-22(25-16-9-12-19-10-5-4-6-11-19)26-18-21(28)27(2)17-14-20-13-7-8-15-24-20;/h7-8,13,15,19H,3-6,9-12,14,16-18H2,1-2H3,(H2,23,25,26);1H
InChIKeyBEGUCXFQCIAFKJ-UHFFFAOYSA-N
XLogP3.62
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino(propylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111228150
2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935198
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 110958383
2-[[ethylamino-(hexylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111161206
2-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111392685
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111134904
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 109471279
1-(3-cyclohexylpropyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968990
2-(3-cyclopentylpropyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192665
2-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111962798
2-[[ethylamino-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111689117
2-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111962799

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111947586) is 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCCCC1CCCCC1.I.
What is the InChIKey of 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is BEGUCXFQCIAFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-3-23-22(25-16-9-12-19-10-5-4-6-11-19)26-18-21(28)27(2)17-14-20-13-7-8-15-24-20;/h7-8,13,15,19H,3-6,9-12,14,16-18H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111947586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).