N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide

C21H35IN4O2 — CID 111170017

IUPACN-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCCC1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H34N4O2.HI/c1-3-22-21(23-15-13-17-9-11-19(27-2)12-10-17)24-16-14-20(26)25-18-7-5-4-6-8-18;/h9-12,18H,3-8,13-16H2,1-2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyYFEJQROPLHUJOU-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.25
Rot. Bonds9

About N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111170017) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
PubChem CID111170017
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCCC1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H34N4O2.HI/c1-3-22-21(23-15-13-17-9-11-19(27-2)12-10-17)24-16-14-20(26)25-18-7-5-4-6-8-18;/h9-12,18H,3-8,13-16H2,1-2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyYFEJQROPLHUJOU-UHFFFAOYSA-N
XLogP3.25
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide
CID 111170018
N-cyclopentyl-3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111589529
3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111169601
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
N-cyclopentyl-3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111396207
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397
N-cyclohexyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
CID 111563934
N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111182878
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111340526
N-cyclohexyl-2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111214935
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide (CID 111170017) is N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCCCC1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is YFEJQROPLHUJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-3-22-21(23-15-13-17-9-11-19(27-2)12-10-17)24-16-14-20(26)25-18-7-5-4-6-8-18;/h9-12,18H,3-8,13-16H2,1-2H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111170017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).