1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide

C23H29BrN2O2 — CID 45135597

IUPAC1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide
SMILESBr.CCOc1ccc(C(=O)CN(C2=NCCC(C)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O2.BrH/c1-3-27-21-12-10-19(11-13-21)22(26)17-25(20-7-5-4-6-8-20)23-14-9-18(2)15-16-24-23;/h4-8,10-13,18H,3,9,14-17H2,1-2H3;1H
InChIKeyAVLQKFDMFOOTPB-UHFFFAOYSA-N
MW445.40 g/mol
LogP5.57
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide

1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide (PubChem CID 45135597) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide
PubChem CID45135597
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide
SMILESBr.CCOc1ccc(C(=O)CN(C2=NCCC(C)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O2.BrH/c1-3-27-21-12-10-19(11-13-21)22(26)17-25(20-7-5-4-6-8-20)23-14-9-18(2)15-16-24-23;/h4-8,10-13,18H,3,9,14-17H2,1-2H3;1H
InChIKeyAVLQKFDMFOOTPB-UHFFFAOYSA-N
XLogP5.57
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4752515
1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135947
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-3-methylanilino]-1-(4-ethoxyphenyl)ethanone
CID 4751114
benzamide;1,4-diethoxybenzene
CID 162120306
4-ethoxy-N-ethyl-N-phenylbenzamide
CID 721190
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-(4-ethoxyphenyl)ethanone
CID 104967905
4-(4-ethoxyphenyl)-4-oxo-N'-phenylbutanehydrazide
CID 78774846
1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136171
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide (CID 45135597) is 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide is Br.CCOc1ccc(C(=O)CN(C2=NCCC(C)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide?
The InChIKey is AVLQKFDMFOOTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.BrH/c1-3-27-21-12-10-19(11-13-21)22(26)17-25(20-7-5-4-6-8-20)23-14-9-18(2)15-16-24-23;/h4-8,10-13,18H,3,9,14-17H2,1-2H3;1H.
What are the key properties of 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide?
1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide has a molecular weight of 445.40 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide is sourced from PubChem (CID 45135597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).