3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one

C23H24N2O4 — CID 1045007

IUPAC3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(c4ccc(C)c(C)c4)CC3)c(=O)oc12
InChIInChI=1S/C23H24N2O4/c1-15-7-8-18(13-16(15)2)24-9-11-25(12-10-24)22(26)19-14-17-5-4-6-20(28-3)21(17)29-23(19)27/h4-8,13-14H,9-12H2,1-3H3
InChIKeyPQGSTDMWMGRYMK-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.38
Rot. Bonds3

About 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one

3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 1045007) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID1045007
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(c4ccc(C)c(C)c4)CC3)c(=O)oc12
InChIInChI=1S/C23H24N2O4/c1-15-7-8-18(13-16(15)2)24-9-11-25(12-10-24)22(26)19-14-17-5-4-6-20(28-3)21(17)29-23(19)27/h4-8,13-14H,9-12H2,1-3H3
InChIKeyPQGSTDMWMGRYMK-UHFFFAOYSA-N
XLogP3.38
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113075511
8-methoxy-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 122341533
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 122346085
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 122337435
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
8-methoxy-3-(1-oxa-4-thia-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
CID 90510684

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one (CID 1045007) is 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CCN(c4ccc(C)c(C)c4)CC3)c(=O)oc12.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is PQGSTDMWMGRYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-7-8-18(13-16(15)2)24-9-11-25(12-10-24)22(26)19-14-17-5-4-6-20(28-3)21(17)29-23(19)27/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 392.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 1045007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).