2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide

C21H27ClN4O2 — CID 111685974

IUPAC2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C21H27ClN4O2/c1-15-7-6-8-17(13-15)28-16(2)14-26-21(23-3)25-12-11-24-20(27)18-9-4-5-10-19(18)22/h4-10,13,16H,11-12,14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyZNGSPEMCUUNNGW-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.01
Rot. Bonds8

About 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111685974) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111685974
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C21H27ClN4O2/c1-15-7-6-8-17(13-15)28-16(2)14-26-21(23-3)25-12-11-24-20(27)18-9-4-5-10-19(18)22/h4-10,13,16H,11-12,14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyZNGSPEMCUUNNGW-UHFFFAOYSA-N
XLogP3.01
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685664
2-chloro-N-[2-[2-(3-methylphenoxy)propanoylamino]ethyl]benzamide
CID 55659323
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
2-chloro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475623
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111342219
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111502433
2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005736
2-chloro-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111417417

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide (CID 111685974) is 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is ZNGSPEMCUUNNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-15-7-6-8-17(13-15)28-16(2)14-26-21(23-3)25-12-11-24-20(27)18-9-4-5-10-19(18)22/h4-10,13,16H,11-12,14H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 402.93 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111685974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).