N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole

C36H49ClN8O3 — CID 142559180

IUPACN-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole
SMILESC/N=C(\N)N(C(=O)c1ccc(-c2ccccn2)cc1)C(COC)c1ccc(Cl)cc1.CC(C)(C)C.CC1(NC=O)CC1.Cc1ncn[nH]1
InChIInChI=1S/C23H23ClN4O2.C5H9NO.C5H12.C3H5N3/c1-26-23(25)28(21(15-30-2)17-10-12-19(24)13-11-17)22(29)18-8-6-16(7-9-18)20-5-3-4-14-27-20;1-5(2-3-5)6-4-7;1-5(2,3)4;1-3-4-2-5-6-3/h3-14,21H,15H2,1-2H3,(H2,25,26);4H,2-3H2,1H3,(H,6,7);1-4H3;2H,1H3,(H,4,5,6)
InChIKeyDGZUPHLZTZUQQZ-UHFFFAOYSA-N
MW677.29 g/mol
LogP6.63
Rot. Bonds8

About N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole

N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole (PubChem CID 142559180) has the molecular formula C36H49ClN8O3 and a molecular weight of 677.29 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole
PubChem CID142559180
Molecular FormulaC36H49ClN8O3
Molecular Weight677.29 g/mol
Exact Mass676.36
IUPAC NameN-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole
SMILESC/N=C(\N)N(C(=O)c1ccc(-c2ccccn2)cc1)C(COC)c1ccc(Cl)cc1.CC(C)(C)C.CC1(NC=O)CC1.Cc1ncn[nH]1
InChIInChI=1S/C23H23ClN4O2.C5H9NO.C5H12.C3H5N3/c1-26-23(25)28(21(15-30-2)17-10-12-19(24)13-11-17)22(29)18-8-6-16(7-9-18)20-5-3-4-14-27-20;1-5(2-3-5)6-4-7;1-5(2,3)4;1-3-4-2-5-6-3/h3-14,21H,15H2,1-2H3,(H2,25,26);4H,2-3H2,1H3,(H,6,7);1-4H3;2H,1H3,(H,4,5,6)
InChIKeyDGZUPHLZTZUQQZ-UHFFFAOYSA-N
XLogP6.63
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.29
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole?
The IUPAC name of N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole (CID 142559180) is N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole is C/N=C(\N)N(C(=O)c1ccc(-c2ccccn2)cc1)C(COC)c1ccc(Cl)cc1.CC(C)(C)C.CC1(NC=O)CC1.Cc1ncn[nH]1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole?
The InChIKey is DGZUPHLZTZUQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2.C5H9NO.C5H12.C3H5N3/c1-26-23(25)28(21(15-30-2)17-10-12-19(24)13-11-17)22(29)18-8-6-16(7-9-18)20-5-3-4-14-27-20;1-5(2-3-5)6-4-7;1-5(2,3)4;1-3-4-2-5-6-3/h3-14,21H,15H2,1-2H3,(H2,25,26);4H,2-3H2,1H3,(H,6,7);1-4H3;2H,1H3,(H,4,5,6).
What are the key properties of N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole?
N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole has a molecular weight of 677.29 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-methoxyethyl]-N-(N'-methylcarbamimidoyl)-4-pyridin-2-ylbenzamide;2,2-dimethylpropane;N-(1-methylcyclopropyl)formamide;5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 142559180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).