4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide

C14H17BrN2O2 — CID 102851110

IUPAC4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
SMILESO=C(NC1CCCCNC1=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H17BrN2O2/c15-9-10-4-6-11(7-5-10)13(18)17-12-3-1-2-8-16-14(12)19/h4-7,12H,1-3,8-9H2,(H,16,19)(H,17,18)
InChIKeyTUTKUCUEUMTSEN-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.98
Rot. Bonds3

About 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide

4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide (PubChem CID 102851110) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
PubChem CID102851110
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
SMILESO=C(NC1CCCCNC1=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H17BrN2O2/c15-9-10-4-6-11(7-5-10)13(18)17-12-3-1-2-8-16-14(12)19/h4-7,12H,1-3,8-9H2,(H,16,19)(H,17,18)
InChIKeyTUTKUCUEUMTSEN-UHFFFAOYSA-N
XLogP1.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391
4-butyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide
CID 54765874
4-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 3531239
N-[[4-[(2-oxoazepan-3-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 75404259
N-(2-oxoazepan-3-yl)-4-(trifluoromethylsulfonyl)benzamide
CID 55809279
N-[(3R)-2-oxoazepan-3-yl]-1H-indole-6-carboxamide
CID 6713907
2-(aminomethyl)-N-(2-oxoazepan-3-yl)pyridine-4-carboxamide
CID 114325785
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 75403823
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 94136580
N-(2-oxopiperidin-3-yl)-4-(trifluoromethoxy)benzamide
CID 47086081
6-(dimethylamino)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
CID 56817220
4-(3-hydroxy-3-methylbutyl)-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide
CID 95886609

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide (CID 102851110) is 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide is O=C(NC1CCCCNC1=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide?
The InChIKey is TUTKUCUEUMTSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-9-10-4-6-11(7-5-10)13(18)17-12-3-1-2-8-16-14(12)19/h4-7,12H,1-3,8-9H2,(H,16,19)(H,17,18).
What are the key properties of 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide?
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide has a molecular weight of 325.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide is sourced from PubChem (CID 102851110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).