N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide

C24H23N5O4 — CID 66658032

IUPACN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C24H23N5O4/c1-33-18-10-7-16(8-11-18)23(31)28-21(15-5-3-2-4-6-15)22(30)24(32)29(25)17-9-12-19-20(13-17)27-14-26-19/h2-14,21-22,30H,25H2,1H3,(H,26,27)(H,28,31)
InChIKeyQHWZKFUZJZOXNQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.31
Rot. Bonds7

About N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide

N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide (PubChem CID 66658032) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide
PubChem CID66658032
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC NameN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C24H23N5O4/c1-33-18-10-7-16(8-11-18)23(31)28-21(15-5-3-2-4-6-15)22(30)24(32)29(25)17-9-12-19-20(13-17)27-14-26-19/h2-14,21-22,30H,25H2,1H3,(H,26,27)(H,28,31)
InChIKeyQHWZKFUZJZOXNQ-UHFFFAOYSA-N
XLogP2.31
TPSA133.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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 N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide (CID 66658032) is N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide?
The InChIKey is QHWZKFUZJZOXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-33-18-10-7-16(8-11-18)23(31)28-21(15-5-3-2-4-6-15)22(30)24(32)29(25)17-9-12-19-20(13-17)27-14-26-19/h2-14,21-22,30H,25H2,1H3,(H,26,27)(H,28,31).
What are the key properties of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide?
N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide has a molecular weight of 445.48 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 66658032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).