1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C27H33N3O3 — CID 66826340

IUPAC1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3cc[nH]c3)C(Cc3ccccc3)C2)cc1OC(C)C
InChIInChI=1S/C27H33N3O3/c1-20(2)33-26-17-23(9-10-25(26)32-3)29-13-14-30(27(31)16-22-11-12-28-18-22)24(19-29)15-21-7-5-4-6-8-21/h4-12,17-18,20,24,28H,13-16,19H2,1-3H3
InChIKeyQNFDWZLUNKDAEP-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.31
Rot. Bonds8

About 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 66826340) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID66826340
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3cc[nH]c3)C(Cc3ccccc3)C2)cc1OC(C)C
InChIInChI=1S/C27H33N3O3/c1-20(2)33-26-17-23(9-10-25(26)32-3)29-13-14-30(27(31)16-22-11-12-28-18-22)24(19-29)15-21-7-5-4-6-8-21/h4-12,17-18,20,24,28H,13-16,19H2,1-3H3
InChIKeyQNFDWZLUNKDAEP-UHFFFAOYSA-N
XLogP4.31
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 58189052
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 58188948
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
CID 67289879
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
CID 58189217
1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 66826219
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
CID 66825980
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone
CID 123468996
1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 66826225

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 66826340) is 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is COc1ccc(N2CCN(C(=O)Cc3cc[nH]c3)C(Cc3ccccc3)C2)cc1OC(C)C.
What is the InChIKey of 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is QNFDWZLUNKDAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-20(2)33-26-17-23(9-10-25(26)32-3)29-13-14-30(27(31)16-22-11-12-28-18-22)24(19-29)15-21-7-5-4-6-8-21/h4-12,17-18,20,24,28H,13-16,19H2,1-3H3.
What are the key properties of 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 447.58 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 66826340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).