5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide

C23H21Br2N5O3 — CID 18727780

IUPAC5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Br)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C23H21Br2N5O3/c1-30(2)21(26)13-4-6-14(7-5-13)22(31)29-20-17(10-16(25)11-18(20)33-3)23(32)28-19-9-8-15(24)12-27-19/h4-12,26H,1-3H3,(H,29,31)(H,27,28,32)/b26-21-
InChIKeyPOBUTYNQWMYYHT-QLYXXIJNSA-N
MW575.26 g/mol
LogP5.01
Rot. Bonds6

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

5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide (PubChem CID 18727780) has the molecular formula C23H21Br2N5O3 and a molecular weight of 575.26 g/mol. Its IUPAC name is 5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
PubChem CID18727780
Molecular FormulaC23H21Br2N5O3
Molecular Weight575.26 g/mol
Exact Mass573.00
IUPAC Name5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Br)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C23H21Br2N5O3/c1-30(2)21(26)13-4-6-14(7-5-13)22(31)29-20-17(10-16(25)11-18(20)33-3)23(32)28-19-9-8-15(24)12-27-19/h4-12,26H,1-3H3,(H,29,31)(H,27,28,32)/b26-21-
InChIKeyPOBUTYNQWMYYHT-QLYXXIJNSA-N
XLogP5.01
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.26
LogP ≤ 55.01
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-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The IUPAC name of 5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide (CID 18727780) is 5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The canonical SMILES for 5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Br)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.
What is the InChIKey of 5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The InChIKey is POBUTYNQWMYYHT-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H21Br2N5O3/c1-30(2)21(26)13-4-6-14(7-5-13)22(31)29-20-17(10-16(25)11-18(20)33-3)23(32)28-19-9-8-15(24)12-27-19/h4-12,26H,1-3H3,(H,29,31)(H,27,28,32)/b26-21-.
What are the key properties of 5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide has a molecular weight of 575.26 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 18727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).