N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C21H33IN4O — CID 111739513

IUPACN-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C21H32N4O.HI/c1-4-22-20(25-12-11-21(2,3)15-25)23-14-16-7-5-10-18(13-16)24-19(26)17-8-6-9-17;/h5,7,10,13,17H,4,6,8-9,11-12,14-15H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyLCUQDOLDZQJFFG-UHFFFAOYSA-N
MW484.43 g/mol
LogP4.24
Rot. Bonds5

About N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111739513) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111739513
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC NameN-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C21H32N4O.HI/c1-4-22-20(25-12-11-21(2,3)15-25)23-14-16-7-5-10-18(13-16)24-19(26)17-8-6-9-17;/h5,7,10,13,17H,4,6,8-9,11-12,14-15H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyLCUQDOLDZQJFFG-UHFFFAOYSA-N
XLogP4.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978
ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163873
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111747770
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730183
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111738990
N-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111929758
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111746241
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739599
N-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109444016
N-[3-[[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111153384

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111739513) is N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is LCUQDOLDZQJFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-4-22-20(25-12-11-21(2,3)15-25)23-14-16-7-5-10-18(13-16)24-19(26)17-8-6-9-17;/h5,7,10,13,17H,4,6,8-9,11-12,14-15H2,1-3H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111739513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).