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

C24H24Cl2N6O2 — CID 18727867

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)cc1)N(C)C
InChIInChI=1S/C24H24Cl2N6O2/c1-31(2)19-12-17(26)11-18(24(34)29-20-10-9-16(25)13-28-20)21(19)30-23(33)15-7-5-14(6-8-15)22(27)32(3)4/h5-13,27H,1-4H3,(H,30,33)(H,28,29,34)/b27-22-
InChIKeyYYVFDLCKNKSJIB-QYQHSDTDSA-N
MW499.40 g/mol
LogP4.85
Rot. Bonds6

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

5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 18727867) has the molecular formula C24H24Cl2N6O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID18727867
Molecular FormulaC24H24Cl2N6O2
Molecular Weight499.40 g/mol
Exact Mass498.13
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)cc1)N(C)C
InChIInChI=1S/C24H24Cl2N6O2/c1-31(2)19-12-17(26)11-18(24(34)29-20-10-9-16(25)13-28-20)21(19)30-23(33)15-7-5-14(6-8-15)22(27)32(3)4/h5-13,27H,1-4H3,(H,30,33)(H,28,29,34)/b27-22-
InChIKeyYYVFDLCKNKSJIB-QYQHSDTDSA-N
XLogP4.85
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.85
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)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide (CID 18727867) is 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)cc1)N(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is YYVFDLCKNKSJIB-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H24Cl2N6O2/c1-31(2)19-12-17(26)11-18(24(34)29-20-10-9-16(25)13-28-20)21(19)30-23(33)15-7-5-14(6-8-15)22(27)32(3)4/h5-13,27H,1-4H3,(H,30,33)(H,28,29,34)/b27-22-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 499.40 g/mol, XLogP of 4.85, 6 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)-3-(dimethylamino)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).