1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone

C35H45N5O4 — CID 90274779

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C35H45N5O4/c1-27(2)28-5-7-31(8-6-28)40(25-34(41)38-21-17-36(18-22-38)29-9-13-32(43-3)14-10-29)26-35(42)39-23-19-37(20-24-39)30-11-15-33(44-4)16-12-30/h5-16,27H,17-26H2,1-4H3
InChIKeyZRYUZMFOVQVFGZ-UHFFFAOYSA-N
MW599.78 g/mol
LogP4.33
Rot. Bonds10

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone (PubChem CID 90274779) has the molecular formula C35H45N5O4 and a molecular weight of 599.78 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone
PubChem CID90274779
Molecular FormulaC35H45N5O4
Molecular Weight599.78 g/mol
Exact Mass599.35
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C35H45N5O4/c1-27(2)28-5-7-31(8-6-28)40(25-34(41)38-21-17-36(18-22-38)29-9-13-32(43-3)14-10-29)26-35(42)39-23-19-37(20-24-39)30-11-15-33(44-4)16-12-30/h5-16,27H,17-26H2,1-4H3
InChIKeyZRYUZMFOVQVFGZ-UHFFFAOYSA-N
XLogP4.33
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone (CID 90274779) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone is COc1ccc(N2CCN(C(=O)CN(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone?
The InChIKey is ZRYUZMFOVQVFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4/c1-27(2)28-5-7-31(8-6-28)40(25-34(41)38-21-17-36(18-22-38)29-9-13-32(43-3)14-10-29)26-35(42)39-23-19-37(20-24-39)30-11-15-33(44-4)16-12-30/h5-16,27H,17-26H2,1-4H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone has a molecular weight of 599.78 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylanilino)ethanone is sourced from PubChem (CID 90274779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).