2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C20H25ClN4O2 — CID 111881511

IUPAC2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCOc1ccccc1CN/C(=N/C)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H25ClN4O2/c1-3-27-18-11-7-4-8-15(18)14-25-20(22-2)24-13-12-23-19(26)16-9-5-6-10-17(16)21/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBWUSDNXOQMBMMQ-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.83
Rot. Bonds8

About 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111881511) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111881511
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCOc1ccccc1CN/C(=N/C)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H25ClN4O2/c1-3-27-18-11-7-4-8-15(18)14-25-20(22-2)24-13-12-23-19(26)16-9-5-6-10-17(16)21/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBWUSDNXOQMBMMQ-UHFFFAOYSA-N
XLogP2.83
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.83
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

2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111198186
2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111381252
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111881487
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111880252
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
2-chloro-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111417417
2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005736
N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 46461439
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111881511) is 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is CCOc1ccccc1CN/C(=N/C)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is BWUSDNXOQMBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-3-27-18-11-7-4-8-15(18)14-25-20(22-2)24-13-12-23-19(26)16-9-5-6-10-17(16)21/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 388.90 g/mol, XLogP of 2.83, 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-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111881511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).