N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide

C25H28N4O3 — CID 122690369

IUPACN-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide
SMILESCOCCCNCC1(c2nc3ccc(C(=O)NO)cc3[nH]2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C25H28N4O3/c1-32-15-5-14-26-17-25(12-10-19(11-13-25)18-6-3-2-4-7-18)24-27-21-9-8-20(23(30)29-31)16-22(21)28-24/h2-4,6-12,16,26,31H,5,13-15,17H2,1H3,(H,27,28)(H,29,30)
InChIKeyVGSJXMGOIKZFJP-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.59
Rot. Bonds9

About N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide

N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 122690369) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide
PubChem CID122690369
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide
SMILESCOCCCNCC1(c2nc3ccc(C(=O)NO)cc3[nH]2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C25H28N4O3/c1-32-15-5-14-26-17-25(12-10-19(11-13-25)18-6-3-2-4-7-18)24-27-21-9-8-20(23(30)29-31)16-22(21)28-24/h2-4,6-12,16,26,31H,5,13-15,17H2,1H3,(H,27,28)(H,29,30)
InChIKeyVGSJXMGOIKZFJP-UHFFFAOYSA-N
XLogP3.59
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122690368
2-ethyl-N-(3-methoxypropyl)-3H-benzimidazole-5-carboxamide
CID 110765504
N-hydroxy-2-(3-phenylphenyl)-3H-benzimidazole-5-carboxamide
CID 122690127
N-hydroxy-2-(2-phenylphenyl)-3H-benzimidazole-5-carboxamide
CID 122690172
2-ethyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 110765503
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
N-hydroxy-2-naphthalen-2-yl-3H-benzimidazole-5-carboxamide
CID 122690256
N-hydroxy-2-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 122690152
N-hydroxy-3-oxo-2-(2-phenylethyl)-4H-quinoxaline-6-carboxamide
CID 71815543
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
2-(4-tert-butylphenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690183

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide (CID 122690369) is N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide is COCCCNCC1(c2nc3ccc(C(=O)NO)cc3[nH]2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VGSJXMGOIKZFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-15-5-14-26-17-25(12-10-19(11-13-25)18-6-3-2-4-7-18)24-27-21-9-8-20(23(30)29-31)16-22(21)28-24/h2-4,6-12,16,26,31H,5,13-15,17H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide?
N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[1-[(3-methoxypropylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 122690369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).