3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide

C24H22Cl2N4O2 — CID 59585409

IUPAC3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2c(Cl)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H22Cl2N4O2/c1-14-10-19(24(32)29-22-9-8-17(25)13-28-22)18(20(26)11-14)12-21(31)15-4-6-16(7-5-15)23(27)30(2)3/h4-11,13,27H,12H2,1-3H3,(H,28,29,32)/b27-23-
InChIKeyJGRNQZWYFRYVHP-VYIQYICTSA-N
MW469.37 g/mol
LogP5.26
Rot. Bonds6

About 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide

3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide (PubChem CID 59585409) has the molecular formula C24H22Cl2N4O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
PubChem CID59585409
Molecular FormulaC24H22Cl2N4O2
Molecular Weight469.37 g/mol
Exact Mass468.11
IUPAC Name3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2c(Cl)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H22Cl2N4O2/c1-14-10-19(24(32)29-22-9-8-17(25)13-28-22)18(20(26)11-14)12-21(31)15-4-6-16(7-5-15)23(27)30(2)3/h4-11,13,27H,12H2,1-3H3,(H,28,29,32)/b27-23-
InChIKeyJGRNQZWYFRYVHP-VYIQYICTSA-N
XLogP5.26
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.26
H-Bond Donors ≤ 52
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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Related Compounds

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N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide
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CID 18727836
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
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CID 10075735
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The IUPAC name of 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide (CID 59585409) is 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The canonical SMILES for 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Cc2c(Cl)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The InChIKey is JGRNQZWYFRYVHP-VYIQYICTSA-N. The full InChI is InChI=1S/C24H22Cl2N4O2/c1-14-10-19(24(32)29-22-9-8-17(25)13-28-22)18(20(26)11-14)12-21(31)15-4-6-16(7-5-15)23(27)30(2)3/h4-11,13,27H,12H2,1-3H3,(H,28,29,32)/b27-23-.
What are the key properties of 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?
3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide has a molecular weight of 469.37 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide is sourced from PubChem (CID 59585409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).