N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide

C24H24ClN5O2 — CID 20747497

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(CC)CC
InChIInChI=1S/C24H24ClN5O2/c1-3-30(4-2)22(26)16-9-11-17(12-10-16)23(31)28-20-8-6-5-7-19(20)24(32)29-21-14-13-18(25)15-27-21/h5-15,26H,3-4H2,1-2H3,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyNXYGOSJGMZNVSR-ROMGYVFFSA-N
MW449.94 g/mol
LogP4.91
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 20747497) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID20747497
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(CC)CC
InChIInChI=1S/C24H24ClN5O2/c1-3-30(4-2)22(26)16-9-11-17(12-10-16)23(31)28-20-8-6-5-7-19(20)24(32)29-21-14-13-18(25)15-27-21/h5-15,26H,3-4H2,1-2H3,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyNXYGOSJGMZNVSR-ROMGYVFFSA-N
XLogP4.91
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.91
H-Bond Donors ≤ 53
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-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide (CID 20747497) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(CC)CC.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is NXYGOSJGMZNVSR-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-3-30(4-2)22(26)16-9-11-17(12-10-16)23(31)28-20-8-6-5-7-19(20)24(32)29-21-14-13-18(25)15-27-21/h5-15,26H,3-4H2,1-2H3,(H,28,31)(H,27,29,32)/b26-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 449.94 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-diethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 20747497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).