N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide

C24H31ClN4O2 — CID 111525858

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H31ClN4O2/c1-18-21(25)9-6-10-22(18)28-23(30)11-13-27-24(26-2)29-14-12-20(15-29)17-31-16-19-7-4-3-5-8-19/h3-10,20H,11-17H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyYZZGBRNDKAPBPF-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.09
Rot. Bonds8

About N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide

N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide (PubChem CID 111525858) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
PubChem CID111525858
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H31ClN4O2/c1-18-21(25)9-6-10-22(18)28-23(30)11-13-27-24(26-2)29-14-12-20(15-29)17-31-16-19-7-4-3-5-8-19/h3-10,20H,11-17H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyYZZGBRNDKAPBPF-UHFFFAOYSA-N
XLogP4.09
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526016
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163413
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526545
N-[3-[benzyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527506
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526544
N-[3-(benzenesulfonyl)propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526120
N-[3-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111526970
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide (CID 111525858) is N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide?
The InChIKey is YZZGBRNDKAPBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-18-21(25)9-6-10-22(18)28-23(30)11-13-27-24(26-2)29-14-12-20(15-29)17-31-16-19-7-4-3-5-8-19/h3-10,20H,11-17H2,1-2H3,(H,26,27)(H,28,30).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide has a molecular weight of 442.99 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide is sourced from PubChem (CID 111525858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).