1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide

C14H20BrN3O — CID 123810498

IUPAC1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide
SMILESCC1=C(N2CCC(C(N)=O)CC2)N=CC(Br)=CC1C
InChIInChI=1S/C14H20BrN3O/c1-9-7-12(15)8-17-14(10(9)2)18-5-3-11(4-6-18)13(16)19/h7-9,11H,3-6H2,1-2H3,(H2,16,19)
InChIKeyTYWTUVHGVVBYIY-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.41
Rot. Bonds2

About 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide

1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide (PubChem CID 123810498) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide
PubChem CID123810498
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide
SMILESCC1=C(N2CCC(C(N)=O)CC2)N=CC(Br)=CC1C
InChIInChI=1S/C14H20BrN3O/c1-9-7-12(15)8-17-14(10(9)2)18-5-3-11(4-6-18)13(16)19/h7-9,11H,3-6H2,1-2H3,(H2,16,19)
InChIKeyTYWTUVHGVVBYIY-UHFFFAOYSA-N
XLogP2.41
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methyl-4-pyridinyl)piperidine-4-carboxamide
CID 90774248
1-(5-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 154883318
1-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 133313226
1-(2-tert-butylphenyl)piperidine-4-carboxamide
CID 117008321
1-[2-(1-aminoethyl)-5-bromophenyl]piperidine-4-carboxamide
CID 82971943
1-[5-bromo-6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 114071833
1-(3-bromo-4-methyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 107257846
1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 44824534
1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 103738540
1-(4-amino-5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 83265690
1-(6-hydrazinyl-2-methylpyrimidin-4-yl)piperidine-4-carboxamide
CID 80917008
4-(4-carbamoylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 81233126

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide (CID 123810498) is 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide is CC1=C(N2CCC(C(N)=O)CC2)N=CC(Br)=CC1C.
What is the InChIKey of 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide?
The InChIKey is TYWTUVHGVVBYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9-7-12(15)8-17-14(10(9)2)18-5-3-11(4-6-18)13(16)19/h7-9,11H,3-6H2,1-2H3,(H2,16,19).
What are the key properties of 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide?
1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide has a molecular weight of 326.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dimethyl-4H-azepin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 123810498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).