N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide

C22H30N6O — CID 118724977

IUPACN-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N6O/c23-21(24)25-15-20(29)26-17-22(27-19-9-5-2-6-10-19)11-13-28(14-12-22)16-18-7-3-1-4-8-18/h1-10,27H,11-17H2,(H,26,29)(H4,23,24,25)
InChIKeyJOTDNJDIGBWICX-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.52
Rot. Bonds8

About N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide

N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide (PubChem CID 118724977) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide.

Molecular Properties

Compound NameN-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide
PubChem CID118724977
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N6O/c23-21(24)25-15-20(29)26-17-22(27-19-9-5-2-6-10-19)11-13-28(14-12-22)16-18-7-3-1-4-8-18/h1-10,27H,11-17H2,(H,26,29)(H4,23,24,25)
InChIKeyJOTDNJDIGBWICX-UHFFFAOYSA-N
XLogP1.52
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.52
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide?
The IUPAC name of N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide (CID 118724977) is N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide.
What is the SMILES notation for N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide?
The canonical SMILES for N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide is NC(N)=NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide?
The InChIKey is JOTDNJDIGBWICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c23-21(24)25-15-20(29)26-17-22(27-19-9-5-2-6-10-19)11-13-28(14-12-22)16-18-7-3-1-4-8-18/h1-10,27H,11-17H2,(H,26,29)(H4,23,24,25).
What are the key properties of N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide?
N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide has a molecular weight of 394.52 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide is sourced from PubChem (CID 118724977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).