N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide

C23H32N6O — CID 118724970

IUPACN-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide
SMILESNC(N)=NCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N6O/c24-22(25)26-14-11-21(30)27-18-23(28-20-9-5-2-6-10-20)12-15-29(16-13-23)17-19-7-3-1-4-8-19/h1-10,28H,11-18H2,(H,27,30)(H4,24,25,26)
InChIKeyONJQOYLIRUQAHS-UHFFFAOYSA-N
MW408.55 g/mol
LogP1.91
Rot. Bonds9

About N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide

N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide (PubChem CID 118724970) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide.

Molecular Properties

Compound NameN-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide
PubChem CID118724970
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide
SMILESNC(N)=NCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N6O/c24-22(25)26-14-11-21(30)27-18-23(28-20-9-5-2-6-10-20)12-15-29(16-13-23)17-19-7-3-1-4-8-19/h1-10,28H,11-18H2,(H,27,30)(H4,24,25,26)
InChIKeyONJQOYLIRUQAHS-UHFFFAOYSA-N
XLogP1.91
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.91
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]-3-(diaminomethylideneamino)propanamide?
The IUPAC name of N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide (CID 118724970) is N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide.
What is the SMILES notation for N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide?
The canonical SMILES for N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide is NC(N)=NCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide?
The InChIKey is ONJQOYLIRUQAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c24-22(25)26-14-11-21(30)27-18-23(28-20-9-5-2-6-10-20)12-15-29(16-13-23)17-19-7-3-1-4-8-19/h1-10,28H,11-18H2,(H,27,30)(H4,24,25,26).
What are the key properties of N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide?
N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide has a molecular weight of 408.55 g/mol, XLogP of 1.91, 9 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]-3-(diaminomethylideneamino)propanamide is sourced from PubChem (CID 118724970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).