N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide

C22H20ClN5O2 — CID 20747496

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide
SMILESCC/N=C(\N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H20ClN5O2/c1-2-25-20(24)14-7-9-15(10-8-14)21(29)27-18-6-4-3-5-17(18)22(30)28-19-12-11-16(23)13-26-19/h3-13H,2H2,1H3,(H2,24,25)(H,27,29)(H,26,28,30)
InChIKeyIUARBIFUFCHZPF-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.96
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 20747496) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID20747496
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide
SMILESCC/N=C(\N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H20ClN5O2/c1-2-25-20(24)14-7-9-15(10-8-14)21(29)27-18-6-4-3-5-17(18)22(30)28-19-12-11-16(23)13-26-19/h3-13H,2H2,1H3,(H2,24,25)(H,27,29)(H,26,28,30)
InChIKeyIUARBIFUFCHZPF-UHFFFAOYSA-N
XLogP3.96
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.96
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'-ethylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide (CID 20747496) is N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide is CC/N=C(\N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is IUARBIFUFCHZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-2-25-20(24)14-7-9-15(10-8-14)21(29)27-18-6-4-3-5-17(18)22(30)28-19-12-11-16(23)13-26-19/h3-13H,2H2,1H3,(H2,24,25)(H,27,29)(H,26,28,30).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N'-ethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 421.89 g/mol, XLogP of 3.96, 6 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'-ethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 20747496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).