3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

C21H34N4O2 — CID 111575145

IUPAC3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)NCCOC2CCCCCC2)c1
InChIInChI=1S/C21H34N4O2/c1-3-23-20(26)18-10-8-9-17(15-18)16-25-21(22-2)24-13-14-27-19-11-6-4-5-7-12-19/h8-10,15,19H,3-7,11-14,16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyPBDGYLXAVZXHJA-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.84
Rot. Bonds8

About 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (PubChem CID 111575145) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
PubChem CID111575145
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)NCCOC2CCCCCC2)c1
InChIInChI=1S/C21H34N4O2/c1-3-23-20(26)18-10-8-9-17(15-18)16-25-21(22-2)24-13-14-27-19-11-6-4-5-7-12-19/h8-10,15,19H,3-7,11-14,16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyPBDGYLXAVZXHJA-UHFFFAOYSA-N
XLogP2.84
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.84
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

3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111398306
N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111575884
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632441
N-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111576110
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111345010
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140
N-benzyl-2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111575519
N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111645608

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (CID 111575145) is 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CN/C(=N\C)NCCOC2CCCCCC2)c1.
What is the InChIKey of 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is PBDGYLXAVZXHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-3-23-20(26)18-10-8-9-17(15-18)16-25-21(22-2)24-13-14-27-19-11-6-4-5-7-12-19/h8-10,15,19H,3-7,11-14,16H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 374.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111575145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).