1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one

C27H37N3O3 — CID 19872439

IUPAC1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one
SMILESCCN(CCCC(=O)N1CCN(C(=O)c2ccccc2)CC1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C27H37N3O3/c1-4-28(22(2)21-23-12-14-25(33-3)15-13-23)16-8-11-26(31)29-17-19-30(20-18-29)27(32)24-9-6-5-7-10-24/h5-7,9-10,12-15,22H,4,8,11,16-21H2,1-3H3
InChIKeyOWXJHHVXSHQHIT-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.71
Rot. Bonds10

About 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one

1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one (PubChem CID 19872439) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one
PubChem CID19872439
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one
SMILESCCN(CCCC(=O)N1CCN(C(=O)c2ccccc2)CC1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C27H37N3O3/c1-4-28(22(2)21-23-12-14-25(33-3)15-13-23)16-8-11-26(31)29-17-19-30(20-18-29)27(32)24-9-6-5-7-10-24/h5-7,9-10,12-15,22H,4,8,11,16-21H2,1-3H3
InChIKeyOWXJHHVXSHQHIT-UHFFFAOYSA-N
XLogP3.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 19872420
[4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate
CID 18637059
ethyl 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoate
CID 19872410
propan-2-yl 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoate
CID 54252796
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-piperidin-1-ylbutane-1-thione
CID 19872421
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
3-(dimethylamino)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603348
4-[cyclopropyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 19872408
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
4-imidazol-1-yl-1-[4-(4-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 70721511

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one (CID 19872439) is 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one is CCN(CCCC(=O)N1CCN(C(=O)c2ccccc2)CC1)C(C)Cc1ccc(OC)cc1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one?
The InChIKey is OWXJHHVXSHQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-4-28(22(2)21-23-12-14-25(33-3)15-13-23)16-8-11-26(31)29-17-19-30(20-18-29)27(32)24-9-6-5-7-10-24/h5-7,9-10,12-15,22H,4,8,11,16-21H2,1-3H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one?
1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one has a molecular weight of 451.61 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one is sourced from PubChem (CID 19872439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).