2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide

C27H27N3O4 — CID 1057877

IUPAC2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-33-18-25(31)28-19-10-12-20(13-11-19)29-14-16-30(17-15-29)27(32)26-21-6-2-4-8-23(21)34-24-9-5-3-7-22(24)26/h2-13,26H,14-18H2,1H3,(H,28,31)
InChIKeyVUZBLODCIZHQOR-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.86
Rot. Bonds5

About 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide

2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 1057877) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
PubChem CID1057877
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-33-18-25(31)28-19-10-12-20(13-11-19)29-14-16-30(17-15-29)27(32)26-21-6-2-4-8-23(21)34-24-9-5-3-7-22(24)26/h2-13,26H,14-18H2,1H3,(H,28,31)
InChIKeyVUZBLODCIZHQOR-UHFFFAOYSA-N
XLogP3.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
CID 1057849
1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 1058024
ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
CID 1058018
2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide
CID 4028565
3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1057861
1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 3494110
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 2862465
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
2-methoxy-N-[4-(3-methoxypiperidin-1-yl)phenyl]acetamide
CID 121141493
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 121106863
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90506717
N-(4-hydrazinylphenyl)-2-methoxyacetamide
CID 141361616

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide (CID 1057877) is 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1.
What is the InChIKey of 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is VUZBLODCIZHQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-33-18-25(31)28-19-10-12-20(13-11-19)29-14-16-30(17-15-29)27(32)26-21-6-2-4-8-23(21)34-24-9-5-3-7-22(24)26/h2-13,26H,14-18H2,1H3,(H,28,31).
What are the key properties of 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide?
2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 457.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 1057877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).