4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide

C19H29N5O2 — CID 58269745

IUPAC4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide
SMILESCc1cc(C2CCN(C(=O)C(C)(C)N)CC2)c(C)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H29N5O2/c1-11-10-15(16(25)23-18(20)21)12(2)9-14(11)13-5-7-24(8-6-13)17(26)19(3,4)22/h9-10,13H,5-8,22H2,1-4H3,(H4,20,21,23,25)
InChIKeyZIURYXFHAPUMDD-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.16
Rot. Bonds3

About 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide

4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide (PubChem CID 58269745) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide
PubChem CID58269745
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide
SMILESCc1cc(C2CCN(C(=O)C(C)(C)N)CC2)c(C)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H29N5O2/c1-11-10-15(16(25)23-18(20)21)12(2)9-14(11)13-5-7-24(8-6-13)17(26)19(3,4)22/h9-10,13H,5-8,22H2,1-4H3,(H4,20,21,23,25)
InChIKeyZIURYXFHAPUMDD-UHFFFAOYSA-N
XLogP1.16
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide?
The IUPAC name of 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide (CID 58269745) is 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide.
What is the SMILES notation for 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide?
The canonical SMILES for 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide is Cc1cc(C2CCN(C(=O)C(C)(C)N)CC2)c(C)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide?
The InChIKey is ZIURYXFHAPUMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-11-10-15(16(25)23-18(20)21)12(2)9-14(11)13-5-7-24(8-6-13)17(26)19(3,4)22/h9-10,13H,5-8,22H2,1-4H3,(H4,20,21,23,25).
What are the key properties of 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide?
4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide has a molecular weight of 359.47 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide is sourced from PubChem (CID 58269745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).