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

C22H27N7O — CID 145371690

IUPAC3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide
SMILESNNc1nc(N)cc(C(CCNCc2cccc(C(N)=O)c2)c2ccccc2)c1N
InChIInChI=1S/C22H27N7O/c23-19-12-18(20(24)22(28-19)29-26)17(15-6-2-1-3-7-15)9-10-27-13-14-5-4-8-16(11-14)21(25)30/h1-8,11-12,17,27H,9-10,13,24,26H2,(H2,25,30)(H3,23,28,29)
InChIKeyICRPWQFIBSYWMI-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.94
Rot. Bonds9

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

3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide (PubChem CID 145371690) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide
PubChem CID145371690
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide
SMILESNNc1nc(N)cc(C(CCNCc2cccc(C(N)=O)c2)c2ccccc2)c1N
InChIInChI=1S/C22H27N7O/c23-19-12-18(20(24)22(28-19)29-26)17(15-6-2-1-3-7-15)9-10-27-13-14-5-4-8-16(11-14)21(25)30/h1-8,11-12,17,27H,9-10,13,24,26H2,(H2,25,30)(H3,23,28,29)
InChIKeyICRPWQFIBSYWMI-UHFFFAOYSA-N
XLogP1.94
TPSA158.10 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 51.94
H-Bond Donors ≤ 56
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'}

Analyze 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]-N,N-dimethylbenzamide
CID 155112963
N,N-dimethylformamide;6-hydrazinyl-4-[3-[(3-methylphenyl)methylamino]-1-phenylpropyl]pyridine-2,5-diamine
CID 145371687
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
3-[[(3-hydroxy-4-methylpentyl)amino]methyl]benzamide
CID 111468183
4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-2,3,6-triamine
CID 145371800
3-[(2-pyrazol-1-ylethylamino)methyl]benzamide
CID 61462987
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
CID 107444865
3-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]benzamide
CID 114153512
3-[(4,4,4-trifluorobutylamino)methyl]benzamide
CID 79039829
3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide (CID 145371690) is 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide is NNc1nc(N)cc(C(CCNCc2cccc(C(N)=O)c2)c2ccccc2)c1N.
What is the InChIKey of 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide?
The InChIKey is ICRPWQFIBSYWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c23-19-12-18(20(24)22(28-19)29-26)17(15-6-2-1-3-7-15)9-10-27-13-14-5-4-8-16(11-14)21(25)30/h1-8,11-12,17,27H,9-10,13,24,26H2,(H2,25,30)(H3,23,28,29).
What are the key properties of 3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide?
3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide has a molecular weight of 405.51 g/mol, XLogP of 1.94, 9 rotatable bonds, 6 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]benzamide is sourced from PubChem (CID 145371690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).