1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C19H32IN5O — CID 111096948

IUPAC1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCN2CCCC2C(=O)N(C)C)c1.I
InChIInChI=1S/C19H31N5O.HI/c1-14-11-15(2)13-16(12-14)22-19(20)21-8-6-10-24-9-5-7-17(24)18(25)23(3)4;/h11-13,17H,5-10H2,1-4H3,(H3,20,21,22);1H
InChIKeyLWNSKNBBQGLBRP-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.59
Rot. Bonds6

About 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111096948) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID111096948
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCN2CCCC2C(=O)N(C)C)c1.I
InChIInChI=1S/C19H31N5O.HI/c1-14-11-15(2)13-16(12-14)22-19(20)21-8-6-10-24-9-5-7-17(24)18(25)23(3)4;/h11-13,17H,5-10H2,1-4H3,(H3,20,21,22);1H
InChIKeyLWNSKNBBQGLBRP-UHFFFAOYSA-N
XLogP2.59
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.59
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

1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111096953
1-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111097020
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
1-[3-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110030884
1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056835
1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111096998
4-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066097
2-[2-(azepan-1-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056993
1-(3-chloropropyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
CID 174852420
ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329793
1-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023507

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111096948) is 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCCN2CCCC2C(=O)N(C)C)c1.I.
What is the InChIKey of 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is LWNSKNBBQGLBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-14-11-15(2)13-16(12-14)22-19(20)21-8-6-10-24-9-5-7-17(24)18(25)23(3)4;/h11-13,17H,5-10H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111096948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).