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

C21H18ClN5O2 — CID 18727969

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H18ClN5O2/c1-24-19(23)13-6-8-14(9-7-13)20(28)26-17-5-3-2-4-16(17)21(29)27-18-11-10-15(22)12-25-18/h2-12H,1H3,(H2,23,24)(H,26,28)(H,25,27,29)
InChIKeyJJOYOVPAXNTTES-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.57
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 18727969) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID18727969
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H18ClN5O2/c1-24-19(23)13-6-8-14(9-7-13)20(28)26-17-5-3-2-4-16(17)21(29)27-18-11-10-15(22)12-25-18/h2-12H,1H3,(H2,23,24)(H,26,28)(H,25,27,29)
InChIKeyJJOYOVPAXNTTES-UHFFFAOYSA-N
XLogP3.57
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.57
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'-methylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide (CID 18727969) is N-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide is C/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'-methylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is JJOYOVPAXNTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-24-19(23)13-6-8-14(9-7-13)20(28)26-17-5-3-2-4-16(17)21(29)27-18-11-10-15(22)12-25-18/h2-12H,1H3,(H2,23,24)(H,26,28)(H,25,27,29).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 407.86 g/mol, XLogP of 3.57, 5 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'-methylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).