2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide

C21H35IN4O2 — CID 111282334

IUPAC2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)CC1CCCC1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-22-21(25(2)16-18-11-7-8-12-19(18)27-3)24-14-13-23-20(26)15-17-9-5-6-10-17;/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyPNJBVMCTGODLTR-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.41
Rot. Bonds9

About 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide

2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide (PubChem CID 111282334) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide
PubChem CID111282334
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)CC1CCCC1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-22-21(25(2)16-18-11-7-8-12-19(18)27-3)24-14-13-23-20(26)15-17-9-5-6-10-17;/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyPNJBVMCTGODLTR-UHFFFAOYSA-N
XLogP3.41
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.41
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

N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111282094
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111282192
N-cyclopropyl-2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
CID 111282550
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111282364
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
N-cyclopropyl-4-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111281453
2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111281922
2-cyclopentyl-N-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 109421271
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111282651
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide
CID 111160513
2-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281735
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide (CID 111282334) is 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCNC(=O)CC1CCCC1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide?
The InChIKey is PNJBVMCTGODLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-4-22-21(25(2)16-18-11-7-8-12-19(18)27-3)24-14-13-23-20(26)15-17-9-5-6-10-17;/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H,22,24)(H,23,26);1H.
What are the key properties of 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide?
2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111282334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).