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

C24H20ClN5O2 — CID 10203976

IUPAC5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)C
InChIInChI=1S/C24H20ClN5O2/c1-4-15-5-12-21(27-14-15)29-24(32)19-13-18(25)10-11-20(19)28-23(31)17-8-6-16(7-9-17)22(26)30(2)3/h1,5-14,26H,2-3H3,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyVVQADOBQCCCLRJ-ROMGYVFFSA-N
MW445.91 g/mol
LogP4.11
Rot. Bonds5

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

5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide (PubChem CID 10203976) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide
PubChem CID10203976
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)C
InChIInChI=1S/C24H20ClN5O2/c1-4-15-5-12-21(27-14-15)29-24(32)19-13-18(25)10-11-20(19)28-23(31)17-8-6-16(7-9-17)22(26)30(2)3/h1,5-14,26H,2-3H3,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyVVQADOBQCCCLRJ-ROMGYVFFSA-N
XLogP4.11
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide?
The IUPAC name of 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide (CID 10203976) is 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide.
What is the SMILES notation for 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide?
The canonical SMILES for 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)C.
What is the InChIKey of 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide?
The InChIKey is VVQADOBQCCCLRJ-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-4-15-5-12-21(27-14-15)29-24(32)19-13-18(25)10-11-20(19)28-23(31)17-8-6-16(7-9-17)22(26)30(2)3/h1,5-14,26H,2-3H3,(H,28,31)(H,27,29,32)/b26-22-.
What are the key properties of 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide?
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide has a molecular weight of 445.91 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)benzamide is sourced from PubChem (CID 10203976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).