N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

C23H32N6O2 — CID 118724981

IUPACN-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide
SMILESCOc1cccc(NC2(CNC(=O)CN=C(N)N)CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H32N6O2/c1-31-20-9-5-8-19(14-20)28-23(17-27-21(30)15-26-22(24)25)10-12-29(13-11-23)16-18-6-3-2-4-7-18/h2-9,14,28H,10-13,15-17H2,1H3,(H,27,30)(H4,24,25,26)
InChIKeyBODWLLWAGNGKQB-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.53
Rot. Bonds9

About N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide (PubChem CID 118724981) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide.

Molecular Properties

Compound NameN-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide
PubChem CID118724981
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC NameN-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide
SMILESCOc1cccc(NC2(CNC(=O)CN=C(N)N)CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H32N6O2/c1-31-20-9-5-8-19(14-20)28-23(17-27-21(30)15-26-22(24)25)10-12-29(13-11-23)16-18-6-3-2-4-7-18/h2-9,14,28H,10-13,15-17H2,1H3,(H,27,30)(H4,24,25,26)
InChIKeyBODWLLWAGNGKQB-UHFFFAOYSA-N
XLogP1.53
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide?
The IUPAC name of N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide (CID 118724981) is N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide.
What is the SMILES notation for N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide?
The canonical SMILES for N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide is COc1cccc(NC2(CNC(=O)CN=C(N)N)CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide?
The InChIKey is BODWLLWAGNGKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-31-20-9-5-8-19(14-20)28-23(17-27-21(30)15-26-22(24)25)10-12-29(13-11-23)16-18-6-3-2-4-7-18/h2-9,14,28H,10-13,15-17H2,1H3,(H,27,30)(H4,24,25,26).
What are the key properties of N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide?
N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide has a molecular weight of 424.55 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide is sourced from PubChem (CID 118724981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).