methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate

C21H32N4O3 — CID 111860555

IUPACmethyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CCCCC2)cc1
InChIInChI=1S/C21H32N4O3/c1-25(2)19(26)15-24-21(22-13-16-7-5-4-6-8-16)23-14-17-9-11-18(12-10-17)20(27)28-3/h9-12,16H,4-8,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyGHJISSHLBSVEKW-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.18
Rot. Bonds7

About methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate

methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate (PubChem CID 111860555) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate
PubChem CID111860555
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Namemethyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CCCCC2)cc1
InChIInChI=1S/C21H32N4O3/c1-25(2)19(26)15-24-21(22-13-16-7-5-4-6-8-16)23-14-17-9-11-18(12-10-17)20(27)28-3/h9-12,16H,4-8,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyGHJISSHLBSVEKW-UHFFFAOYSA-N
XLogP2.18
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
2-[[N-(cyclohexylmethyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033737
2-[[N'-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365000
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111162340
2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033362
2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045372
2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049987
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768893
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048115

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate (CID 111860555) is methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate is COC(=O)c1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate?
The InChIKey is GHJISSHLBSVEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-25(2)19(26)15-24-21(22-13-16-7-5-4-6-8-16)23-14-17-9-11-18(12-10-17)20(27)28-3/h9-12,16H,4-8,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate?
methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate has a molecular weight of 388.51 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate is sourced from PubChem (CID 111860555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).