5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide

C24H23Cl2N5O3 — CID 18727844

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OCC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H23Cl2N5O3/c1-4-34-19-12-17(26)11-18(24(33)29-20-10-9-16(25)13-28-20)21(19)30-23(32)15-7-5-14(6-8-15)22(27)31(2)3/h5-13,27H,4H2,1-3H3,(H,30,32)(H,28,29,33)/b27-22-
InChIKeyXUBLMPPIAJVFTL-QYQHSDTDSA-N
MW500.39 g/mol
LogP5.18
Rot. Bonds7

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide (PubChem CID 18727844) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide
PubChem CID18727844
Molecular FormulaC24H23Cl2N5O3
Molecular Weight500.39 g/mol
Exact Mass499.12
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OCC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H23Cl2N5O3/c1-4-34-19-12-17(26)11-18(24(33)29-20-10-9-16(25)13-28-20)21(19)30-23(32)15-7-5-14(6-8-15)22(27)31(2)3/h5-13,27H,4H2,1-3H3,(H,30,32)(H,28,29,33)/b27-22-
InChIKeyXUBLMPPIAJVFTL-QYQHSDTDSA-N
XLogP5.18
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide (CID 18727844) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OCC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide?
The InChIKey is XUBLMPPIAJVFTL-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c1-4-34-19-12-17(26)11-18(24(33)29-20-10-9-16(25)13-28-20)21(19)30-23(32)15-7-5-14(6-8-15)22(27)31(2)3/h5-13,27H,4H2,1-3H3,(H,30,32)(H,28,29,33)/b27-22-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide has a molecular weight of 500.39 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide is sourced from PubChem (CID 18727844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).