N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide

C19H22BrN3O — CID 71842550

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)c1cccc(Br)c1
InChIInChI=1S/C19H22BrN3O/c20-17-7-5-6-16(12-17)19(24)22-14-15-8-9-18(21-13-15)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2,(H,22,24)
InChIKeyVNWQIBCUNPOMSO-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.15
Rot. Bonds4

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide (PubChem CID 71842550) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide
PubChem CID71842550
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)c1cccc(Br)c1
InChIInChI=1S/C19H22BrN3O/c20-17-7-5-6-16(12-17)19(24)22-14-15-8-9-18(21-13-15)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2,(H,22,24)
InChIKeyVNWQIBCUNPOMSO-UHFFFAOYSA-N
XLogP4.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(difluoromethoxy)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735183
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(difluoromethoxy)benzamide
CID 55749833
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
4-ethoxy-3-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735122
4-bromo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1H-pyrrole-2-carboxamide
CID 37481765
N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide
CID 55845967
6-methyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 47042368
3,5-dichloro-4-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735028
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methoxybenzamide
CID 11638950
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide (CID 71842550) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide is O=C(NCc1ccc(N2CCCCCC2)nc1)c1cccc(Br)c1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide?
The InChIKey is VNWQIBCUNPOMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c20-17-7-5-6-16(12-17)19(24)22-14-15-8-9-18(21-13-15)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2,(H,22,24).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide has a molecular weight of 388.31 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide is sourced from PubChem (CID 71842550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).