N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide

C18H28ClN3O2 — CID 111739968

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
SMILESCCOc1c(Cl)cc(CN/C(=N/C)N2CCC(C)(C)C2)cc1OC
InChIInChI=1S/C18H28ClN3O2/c1-6-24-16-14(19)9-13(10-15(16)23-5)11-21-17(20-4)22-8-7-18(2,3)12-22/h9-10H,6-8,11-12H2,1-5H3,(H,20,21)
InChIKeyCHRQYORPHCMSBK-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.55
Rot. Bonds5

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide (PubChem CID 111739968) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
PubChem CID111739968
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
SMILESCCOc1c(Cl)cc(CN/C(=N/C)N2CCC(C)(C)C2)cc1OC
InChIInChI=1S/C18H28ClN3O2/c1-6-24-16-14(19)9-13(10-15(16)23-5)11-21-17(20-4)22-8-7-18(2,3)12-22/h9-10H,6-8,11-12H2,1-5H3,(H,20,21)
InChIKeyCHRQYORPHCMSBK-UHFFFAOYSA-N
XLogP3.55
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164506
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742980
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982553
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867290
4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959763
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739987
1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110945665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942154
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992226
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide (CID 111739968) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide is CCOc1c(Cl)cc(CN/C(=N/C)N2CCC(C)(C)C2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The InChIKey is CHRQYORPHCMSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-6-24-16-14(19)9-13(10-15(16)23-5)11-21-17(20-4)22-8-7-18(2,3)12-22/h9-10H,6-8,11-12H2,1-5H3,(H,20,21).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide has a molecular weight of 353.89 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111739968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).