3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide

C24H31N7O — CID 155112963

IUPAC3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CNCCC(c2ccccc2)c2cc(N)nc(NN)c2N)c1
InChIInChI=1S/C24H31N7O/c1-31(2)24(32)18-10-6-7-16(13-18)15-28-12-11-19(17-8-4-3-5-9-17)20-14-21(25)29-23(30-27)22(20)26/h3-10,13-14,19,28H,11-12,15,26-27H2,1-2H3,(H3,25,29,30)
InChIKeyLGJSUFMHXKHTCG-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.55
Rot. Bonds9

About 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide

3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 155112963) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID155112963
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CNCCC(c2ccccc2)c2cc(N)nc(NN)c2N)c1
InChIInChI=1S/C24H31N7O/c1-31(2)24(32)18-10-6-7-16(13-18)15-28-12-11-19(17-8-4-3-5-9-17)20-14-21(25)29-23(30-27)22(20)26/h3-10,13-14,19,28H,11-12,15,26-27H2,1-2H3,(H3,25,29,30)
InChIKeyLGJSUFMHXKHTCG-UHFFFAOYSA-N
XLogP2.55
TPSA135.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide (CID 155112963) is 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CNCCC(c2ccccc2)c2cc(N)nc(NN)c2N)c1.
What is the InChIKey of 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is LGJSUFMHXKHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-31(2)24(32)18-10-6-7-16(13-18)15-28-12-11-19(17-8-4-3-5-9-17)20-14-21(25)29-23(30-27)22(20)26/h3-10,13-14,19,28H,11-12,15,26-27H2,1-2H3,(H3,25,29,30).
What are the key properties of 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide?
3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 2.55, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155112963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).