N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C23H37N5O — CID 111744145

IUPACN-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2cccc(NC(=O)N3CCCC3)c2)C1
InChIInChI=1S/C23H37N5O/c1-4-19(5-2)20-11-14-28(17-20)22(24-3)25-16-18-9-8-10-21(15-18)26-23(29)27-12-6-7-13-27/h8-10,15,19-20H,4-7,11-14,16-17H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyOGAFXNSQCYFOMC-UHFFFAOYSA-N
MW399.58 g/mol
LogP4.15
Rot. Bonds6

About N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111744145) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111744145
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC NameN-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2cccc(NC(=O)N3CCCC3)c2)C1
InChIInChI=1S/C23H37N5O/c1-4-19(5-2)20-11-14-28(17-20)22(24-3)25-16-18-9-8-10-21(15-18)26-23(29)27-12-6-7-13-27/h8-10,15,19-20H,4-7,11-14,16-17H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyOGAFXNSQCYFOMC-UHFFFAOYSA-N
XLogP4.15
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.15
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'}

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Related Compounds

methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253392
ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157145
N-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111731026
N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111745325
N-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111145359
N-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111734233
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253354
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874
N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109468800
ethyl 1-[N'-methyl-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993322
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110952025

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111744145) is N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CCC(CC)C1CCN(/C(=N\C)NCc2cccc(NC(=O)N3CCCC3)c2)C1.
What is the InChIKey of N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is OGAFXNSQCYFOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-4-19(5-2)20-11-14-28(17-20)22(24-3)25-16-18-9-8-10-21(15-18)26-23(29)27-12-6-7-13-27/h8-10,15,19-20H,4-7,11-14,16-17H2,1-3H3,(H,24,25)(H,26,29).
What are the key properties of N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 399.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-methyl-C-(3-pentan-3-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111744145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).