3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C21H33N5O2 — CID 111634031

IUPAC3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCN/C(=N\CC(=O)N(C)C)NC2CCCCC2)c1
InChIInChI=1S/C21H33N5O2/c1-22-20(28)17-9-7-8-16(14-17)12-13-23-21(24-15-19(27)26(2)3)25-18-10-5-4-6-11-18/h7-9,14,18H,4-6,10-13,15H2,1-3H3,(H,22,28)(H2,23,24,25)
InChIKeyYGVUFPGXSPLRSB-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.54
Rot. Bonds7

About 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634031) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634031
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCN/C(=N\CC(=O)N(C)C)NC2CCCCC2)c1
InChIInChI=1S/C21H33N5O2/c1-22-20(28)17-9-7-8-16(14-17)12-13-23-21(24-15-19(27)26(2)3)25-18-10-5-4-6-11-18/h7-9,14,18H,4-6,10-13,15H2,1-3H3,(H,22,28)(H2,23,24,25)
InChIKeyYGVUFPGXSPLRSB-UHFFFAOYSA-N
XLogP1.54
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111771281
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188
3-[2-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634142
3-[2-[[N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633299
2-[[(cyclohexylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110958733
N,N-dimethyl-2-[[[(3-methylcyclohexyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110039543
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
3-[2-[[N-[2-(cyclohexylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669820
N,N-dimethyl-2-[[(2-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110042616
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 75424046

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634031) is 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(CCN/C(=N\CC(=O)N(C)C)NC2CCCCC2)c1.
What is the InChIKey of 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is YGVUFPGXSPLRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-22-20(28)17-9-7-8-16(14-17)12-13-23-21(24-15-19(27)26(2)3)25-18-10-5-4-6-11-18/h7-9,14,18H,4-6,10-13,15H2,1-3H3,(H,22,28)(H2,23,24,25).
What are the key properties of 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 387.53 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).