N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide

C19H31IN4O — CID 111739519

IUPACN-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H30N4O.HI/c1-5-20-18(23-12-9-19(3,4)14-23)22-11-10-21-17(24)16-8-6-7-15(2)13-16;/h6-8,13H,5,9-12,14H2,1-4H3,(H,20,22)(H,21,24);1H
InChIKeyLULRUGDZYWCWPG-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.04
Rot. Bonds5

About N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111739519) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID111739519
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC NameN-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H30N4O.HI/c1-5-20-18(23-12-9-19(3,4)14-23)22-11-10-21-17(24)16-8-6-7-15(2)13-16;/h6-8,13H,5,9-12,14H2,1-4H3,(H,20,22)(H,21,24);1H
InChIKeyLULRUGDZYWCWPG-UHFFFAOYSA-N
XLogP3.04
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157641
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109428176
N-[2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]ethyl]-3-methylbenzamide
CID 109487248
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111745195
N'-[2-(2,6-difluorophenyl)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740428
3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111551205
N-ethyl-N'-(2-methoxyethyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739561
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111745316
N-ethyl-3,3-dimethyl-N'-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740359

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111739519) is N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is LULRUGDZYWCWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-5-20-18(23-12-9-19(3,4)14-23)22-11-10-21-17(24)16-8-6-7-15(2)13-16;/h6-8,13H,5,9-12,14H2,1-4H3,(H,20,22)(H,21,24);1H.
What are the key properties of N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111739519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).