4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

C20H31IN4O — CID 111724834

IUPAC4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C20H30N4O.HI/c1-21-20(22-12-5-8-19(25)23-18-9-10-18)24-13-11-17(15-24)14-16-6-3-2-4-7-16;/h2-4,6-7,17-18H,5,8-15H2,1H3,(H,21,22)(H,23,25);1H
InChIKeyOIYFHSUEAVKUQS-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.80
Rot. Bonds7

About 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111724834) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111724834
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C20H30N4O.HI/c1-21-20(22-12-5-8-19(25)23-18-9-10-18)24-13-11-17(15-24)14-16-6-3-2-4-7-16;/h2-4,6-7,17-18H,5,8-15H2,1H3,(H,21,22)(H,23,25);1H
InChIKeyOIYFHSUEAVKUQS-UHFFFAOYSA-N
XLogP2.80
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.80
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

methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452
N-cyclopropyl-4-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide
CID 111735920
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111152934
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111725019
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455
3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724682

Frequently Asked Questions

What is the IUPAC name of 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111724834) is 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is OIYFHSUEAVKUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-21-20(22-12-5-8-19(25)23-18-9-10-18)24-13-11-17(15-24)14-16-6-3-2-4-7-16;/h2-4,6-7,17-18H,5,8-15H2,1H3,(H,21,22)(H,23,25);1H.
What are the key properties of 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111724834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).