(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one

C22H26N2O3 — CID 100844934

IUPAC(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
SMILESCOc1cccc(N2CCN(C(=O)/C=C\c3ccc([C@@H]4C[C@@H]4C)o3)CC2)c1
InChIInChI=1S/C22H26N2O3/c1-16-14-20(16)21-8-6-18(27-21)7-9-22(25)24-12-10-23(11-13-24)17-4-3-5-19(15-17)26-2/h3-9,15-16,20H,10-14H2,1-2H3/b9-7-/t16-,20+/m0/s1
InChIKeyDQHOAZKSQLBPTC-PAKJPSOMSA-N
MW366.46 g/mol
LogP3.77
Rot. Bonds5

About (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one

(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one (PubChem CID 100844934) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
PubChem CID100844934
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
SMILESCOc1cccc(N2CCN(C(=O)/C=C\c3ccc([C@@H]4C[C@@H]4C)o3)CC2)c1
InChIInChI=1S/C22H26N2O3/c1-16-14-20(16)21-8-6-18(27-21)7-9-22(25)24-12-10-23(11-13-24)17-4-3-5-19(15-17)26-2/h3-9,15-16,20H,10-14H2,1-2H3/b9-7-/t16-,20+/m0/s1
InChIKeyDQHOAZKSQLBPTC-PAKJPSOMSA-N
XLogP3.77
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 129449640
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 46560418
methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 78501609
(E)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 9371769
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 79410754
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 51306370
1-(3-hydroxypyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 76977700
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 103730603
ethyl 4-hydroxy-1-[(Z)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 129449374
[4-(3-methoxyphenyl)piperazin-1-yl]-[5-(5-methylfuran-2-yl)pyrazolidin-3-yl]methanone
CID 134067077

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one (CID 100844934) is (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one is COc1cccc(N2CCN(C(=O)/C=C\c3ccc([C@@H]4C[C@@H]4C)o3)CC2)c1.
What is the InChIKey of (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is DQHOAZKSQLBPTC-PAKJPSOMSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-14-20(16)21-8-6-18(27-21)7-9-22(25)24-12-10-23(11-13-24)17-4-3-5-19(15-17)26-2/h3-9,15-16,20H,10-14H2,1-2H3/b9-7-/t16-,20+/m0/s1.
What are the key properties of (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one?
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 100844934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).