2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide

C25H25BrClN3O2 — CID 68530719

IUPAC2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(CCCBr)c1
InChIInChI=1S/C25H25BrClN3O2/c1-16(2)17-9-11-20(18(14-17)6-5-13-26)24(31)29-22-8-4-3-7-21(22)25(32)30-23-12-10-19(27)15-28-23/h3-4,7-12,14-16H,5-6,13H2,1-2H3,(H,29,31)(H,28,30,32)
InChIKeyXYYUZQDYWVJFIV-UHFFFAOYSA-N
MW514.85 g/mol
LogP6.69
Rot. Bonds8

About 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide

2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide (PubChem CID 68530719) has the molecular formula C25H25BrClN3O2 and a molecular weight of 514.85 g/mol. Its IUPAC name is 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide
PubChem CID68530719
Molecular FormulaC25H25BrClN3O2
Molecular Weight514.85 g/mol
Exact Mass513.08
IUPAC Name2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(CCCBr)c1
InChIInChI=1S/C25H25BrClN3O2/c1-16(2)17-9-11-20(18(14-17)6-5-13-26)24(31)29-22-8-4-3-7-21(22)25(32)30-23-12-10-19(27)15-28-23/h3-4,7-12,14-16H,5-6,13H2,1-2H3,(H,29,31)(H,28,30,32)
InChIKeyXYYUZQDYWVJFIV-UHFFFAOYSA-N
XLogP6.69
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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N-(5-chloro-2-pyridinyl)-2-[[(2S)-2-ethoxypropanoyl]amino]benzamide
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N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-5-ethylfuran-2-carboxamide
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N-(5-chloro-2-pyridinyl)-2-methylbenzamide
CID 758009
N-(5-chloro-2-pyridinyl)-2-[(4-methylphenyl)methylamino]benzamide
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N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride
CID 68836303
N-(5-bromo-2-pyridinyl)-2-[(2-chlorobenzoyl)amino]benzamide
CID 1268365
4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60602716
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-4-methyl-2-(methylcarbamoylamino)benzamide
CID 142786847
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-cyclopropyl-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide?
The IUPAC name of 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide (CID 68530719) is 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(CCCBr)c1.
What is the InChIKey of 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide?
The InChIKey is XYYUZQDYWVJFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN3O2/c1-16(2)17-9-11-20(18(14-17)6-5-13-26)24(31)29-22-8-4-3-7-21(22)25(32)30-23-12-10-19(27)15-28-23/h3-4,7-12,14-16H,5-6,13H2,1-2H3,(H,29,31)(H,28,30,32).
What are the key properties of 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide?
2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide has a molecular weight of 514.85 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 68530719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).