[4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

C22H26N4O5 — CID 44580229

IUPAC[4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c1
InChIInChI=1S/C22H26N4O5/c1-30-19-4-2-3-17(15-19)23-7-9-25(10-8-23)22(27)20-16-18(26(28)29)5-6-21(20)24-11-13-31-14-12-24/h2-6,15-16H,7-14H2,1H3
InChIKeyGLWIPFBFVQOOGK-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.40
Rot. Bonds5

About [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

[4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 44580229) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID44580229
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c1
InChIInChI=1S/C22H26N4O5/c1-30-19-4-2-3-17(15-19)23-7-9-25(10-8-23)22(27)20-16-18(26(28)29)5-6-21(20)24-11-13-31-14-12-24/h2-6,15-16H,7-14H2,1H3
InChIKeyGLWIPFBFVQOOGK-UHFFFAOYSA-N
XLogP2.40
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 44580229) is [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is COc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is GLWIPFBFVQOOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-30-19-4-2-3-17(15-19)23-7-9-25(10-8-23)22(27)20-16-18(26(28)29)5-6-21(20)24-11-13-31-14-12-24/h2-6,15-16H,7-14H2,1H3.
What are the key properties of [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 426.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 44580229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).