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

C21H18ClN5O3 — CID 44592400

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide
SMILESCO/N=C(\N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H18ClN5O3/c1-30-27-19(23)13-6-8-14(9-7-13)20(28)25-17-5-3-2-4-16(17)21(29)26-18-11-10-15(22)12-24-18/h2-12H,1H3,(H2,23,27)(H,25,28)(H,24,26,29)
InChIKeyOEJJBIPXZLQWGE-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.51
Rot. Bonds6

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

N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide (PubChem CID 44592400) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide
PubChem CID44592400
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide
SMILESCO/N=C(\N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H18ClN5O3/c1-30-27-19(23)13-6-8-14(9-7-13)20(28)25-17-5-3-2-4-16(17)21(29)26-18-11-10-15(22)12-24-18/h2-12H,1H3,(H2,23,27)(H,25,28)(H,24,26,29)
InChIKeyOEJJBIPXZLQWGE-UHFFFAOYSA-N
XLogP3.51
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide (CID 44592400) is N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide is CO/N=C(\N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide?
The InChIKey is OEJJBIPXZLQWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-30-27-19(23)13-6-8-14(9-7-13)20(28)25-17-5-3-2-4-16(17)21(29)26-18-11-10-15(22)12-24-18/h2-12H,1H3,(H2,23,27)(H,25,28)(H,24,26,29).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide has a molecular weight of 423.86 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-[(Z)-N'-methoxycarbamimidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 44592400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).