N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide

C25H30ClN5O2 — CID 46294505

IUPACN-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccc(OC)cc2)Nc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C25H30ClN5O2/c1-6-31-18(4)22(17(3)30-31)13-14-27-25(28-23-12-9-20(26)15-16(23)2)29-24(32)19-7-10-21(33-5)11-8-19/h7-12,15H,6,13-14H2,1-5H3,(H2,27,28,29,32)
InChIKeyWNIWANXMZZFCHB-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.93
Rot. Bonds7

About N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide

N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide (PubChem CID 46294505) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide
PubChem CID46294505
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC NameN-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccc(OC)cc2)Nc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C25H30ClN5O2/c1-6-31-18(4)22(17(3)30-31)13-14-27-25(28-23-12-9-20(26)15-16(23)2)29-24(32)19-7-10-21(33-5)11-8-19/h7-12,15H,6,13-14H2,1-5H3,(H2,27,28,29,32)
InChIKeyWNIWANXMZZFCHB-UHFFFAOYSA-N
XLogP4.93
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323
4-acetamido-N-[N-(4-chloro-2-methylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293082
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46294802
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-methylbenzamide
CID 46294350
4-chloro-N-[N-(2,4-dimethylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294581
N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294258
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
CID 46294333
2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
CID 46294215
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46294275
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2,3-dimethoxybenzamide
CID 46294328
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121
4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293355

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide?
The IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide (CID 46294505) is N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide.
What is the SMILES notation for N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide?
The canonical SMILES for N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide is CCn1nc(C)c(CC/N=C(\NC(=O)c2ccc(OC)cc2)Nc2ccc(Cl)cc2C)c1C.
What is the InChIKey of N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide?
The InChIKey is WNIWANXMZZFCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-6-31-18(4)22(17(3)30-31)13-14-27-25(28-23-12-9-20(26)15-16(23)2)29-24(32)19-7-10-21(33-5)11-8-19/h7-12,15H,6,13-14H2,1-5H3,(H2,27,28,29,32).
What are the key properties of N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide?
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide has a molecular weight of 468.00 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide is sourced from PubChem (CID 46294505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).