N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

C20H29IN6O — CID 111743034

IUPACN-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C20H28N6O.HI/c1-21-20(26-11-9-17(15-26)18-13-24-25(2)14-18)22-10-8-19(27)23-12-16-6-4-3-5-7-16;/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,21,22)(H,23,27);1H
InChIKeySIDIWBZKQGUMAT-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.11
Rot. Bonds6

About N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 111743034) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
PubChem CID111743034
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC NameN-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C20H28N6O.HI/c1-21-20(26-11-9-17(15-26)18-13-24-25(2)14-18)22-10-8-19(27)23-12-16-6-4-3-5-7-16;/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,21,22)(H,23,27);1H
InChIKeySIDIWBZKQGUMAT-UHFFFAOYSA-N
XLogP2.11
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111740931
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743356
methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate
CID 111742283
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111740580
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537
N-benzyl-3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111209903
2-chloro-N-[2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide
CID 111741451
N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742735
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740463
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (CID 111743034) is N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)NCc1ccccc1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is SIDIWBZKQGUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-21-20(26-11-9-17(15-26)18-13-24-25(2)14-18)22-10-8-19(27)23-12-16-6-4-3-5-7-16;/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,21,22)(H,23,27);1H.
What are the key properties of N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111743034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).