methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate

C16H24N6O2 — CID 168603550

IUPACmethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)CC2)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C16H24N6O2/c1-10-5-7-22(8-6-10)13-4-3-11(14(23)24-2)9-12(13)20-16(19)21-15(17)18/h3-4,9-10H,5-8H2,1-2H3,(H6,17,18,19,20,21)
InChIKeyKBPGLNLYJGGDNV-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.93
Rot. Bonds3

About methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate

methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate (PubChem CID 168603550) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
PubChem CID168603550
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Namemethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)CC2)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C16H24N6O2/c1-10-5-7-22(8-6-10)13-4-3-11(14(23)24-2)9-12(13)20-16(19)21-15(17)18/h3-4,9-10H,5-8H2,1-2H3,(H6,17,18,19,20,21)
InChIKeyKBPGLNLYJGGDNV-UHFFFAOYSA-N
XLogP0.93
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168601780
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide
CID 168602241
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid
CID 168602247
1-(diaminomethylidene)-2-[2-methoxy-4-(4-methylpiperidin-1-yl)phenyl]guanidine
CID 168604836
methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
CID 168543173
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 5303629
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate (CID 168603550) is methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate is COC(=O)c1ccc(N2CCC(C)CC2)c(/N=C(\N)N=C(N)N)c1.
What is the InChIKey of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate?
The InChIKey is KBPGLNLYJGGDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-10-5-7-22(8-6-10)13-4-3-11(14(23)24-2)9-12(13)20-16(19)21-15(17)18/h3-4,9-10H,5-8H2,1-2H3,(H6,17,18,19,20,21).
What are the key properties of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate?
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate has a molecular weight of 332.41 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 168603550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).