N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C22H38IN5O2 — CID 111363362

IUPACN-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(CCOc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-5-23-21(25-12-11-24-20(28)22(2,3)4)27-15-13-26(14-16-27)17-18-29-19-9-7-6-8-10-19;/h6-10H,5,11-18H2,1-4H3,(H,23,25)(H,24,28);1H
InChIKeyPWAJEGDNWSTKKB-UHFFFAOYSA-N
MW531.48 g/mol
LogP2.43
Rot. Bonds8

About N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111363362) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111363362
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC NameN-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(CCOc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-5-23-21(25-12-11-24-20(28)22(2,3)4)27-15-13-26(14-16-27)17-18-29-19-9-7-6-8-10-19;/h6-10H,5,11-18H2,1-4H3,(H,23,25)(H,24,28);1H
InChIKeyPWAJEGDNWSTKKB-UHFFFAOYSA-N
XLogP2.43
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 111363367
N-ethyl-N'-[2-(furan-2-yl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111363350
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111133630
N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110956103
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 111363347
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475
N-[2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111367102
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038095
N-[2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111748737
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111363362) is N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(CCOc2ccccc2)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is PWAJEGDNWSTKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-5-23-21(25-12-11-24-20(28)22(2,3)4)27-15-13-26(14-16-27)17-18-29-19-9-7-6-8-10-19;/h6-10H,5,11-18H2,1-4H3,(H,23,25)(H,24,28);1H.
What are the key properties of N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111363362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).