N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide

C22H36IN5O2 — CID 111309049

IUPACN-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCC(c1ccc(OC)cc1)N1CCCCC1.I
InChIInChI=1S/C22H35N5O2.HI/c1-3-23-22(25-16-21(28)26-18-9-10-18)24-15-20(27-13-5-4-6-14-27)17-7-11-19(29-2)12-8-17;/h7-8,11-12,18,20H,3-6,9-10,13-16H2,1-2H3,(H,26,28)(H2,23,24,25);1H
InChIKeyIKXODKIFIVUQOM-UHFFFAOYSA-N
MW529.47 g/mol
LogP2.67
Rot. Bonds9

About N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide

N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111309049) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
PubChem CID111309049
Molecular FormulaC22H36IN5O2
Molecular Weight529.47 g/mol
Exact Mass529.19
IUPAC NameN-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCC(c1ccc(OC)cc1)N1CCCCC1.I
InChIInChI=1S/C22H35N5O2.HI/c1-3-23-22(25-16-21(28)26-18-9-10-18)24-15-20(27-13-5-4-6-14-27)17-7-11-19(29-2)12-8-17;/h7-8,11-12,18,20H,3-6,9-10,13-16H2,1-2H3,(H,26,28)(H2,23,24,25);1H
InChIKeyIKXODKIFIVUQOM-UHFFFAOYSA-N
XLogP2.67
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 52.67
H-Bond Donors ≤ 53
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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Related Compounds

N-cyclohexyl-2-[[ethylamino-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111326708
1-cyclopropyl-3-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110988831
N-ethyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111309369
methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111291796
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N-propylacetamide
CID 111309840
2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111937327
N-cyclopropyl-2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]acetamide
CID 111641542
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111795332
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018820
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967406
2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111011628

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide (CID 111309049) is N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CC1)NCC(c1ccc(OC)cc1)N1CCCCC1.I.
What is the InChIKey of N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is IKXODKIFIVUQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-3-23-22(25-16-21(28)26-18-9-10-18)24-15-20(27-13-5-4-6-14-27)17-7-11-19(29-2)12-8-17;/h7-8,11-12,18,20H,3-6,9-10,13-16H2,1-2H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide?
N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111309049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).