3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

C16H20Cl2N6O — CID 111956033

IUPAC3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccnn1C
InChIInChI=1S/C16H20Cl2N6O/c1-19-16(22-10-12-5-6-23-24(12)2)21-8-7-20-15(25)11-3-4-13(17)14(18)9-11/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyLSLRYWPUIBUNTM-UHFFFAOYSA-N
MW383.28 g/mol
LogP1.82
Rot. Bonds6

About 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111956033) has the molecular formula C16H20Cl2N6O and a molecular weight of 383.28 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111956033
Molecular FormulaC16H20Cl2N6O
Molecular Weight383.28 g/mol
Exact Mass382.11
IUPAC Name3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccnn1C
InChIInChI=1S/C16H20Cl2N6O/c1-19-16(22-10-12-5-6-23-24(12)2)21-8-7-20-15(25)11-3-4-13(17)14(18)9-11/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyLSLRYWPUIBUNTM-UHFFFAOYSA-N
XLogP1.82
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111953568
N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111953806
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
4-amino-3,5-dichloro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 82794631
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111720428
3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111893833
3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111870132
4-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111956227
3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111893832
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111956118
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111956033) is 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccnn1C.
What is the InChIKey of 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is LSLRYWPUIBUNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N6O/c1-19-16(22-10-12-5-6-23-24(12)2)21-8-7-20-15(25)11-3-4-13(17)14(18)9-11/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H2,19,21,22).
What are the key properties of 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 383.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111956033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).