6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one

C24H25N3O4 — CID 22348037

IUPAC6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one
SMILESCc1ccc2oc(=O)cc(N(C/C=C/c3ccccc3[N+](=O)[O-])C3CCNCC3)c2c1
InChIInChI=1S/C24H25N3O4/c1-17-8-9-23-20(15-17)22(16-24(28)31-23)26(19-10-12-25-13-11-19)14-4-6-18-5-2-3-7-21(18)27(29)30/h2-9,15-16,19,25H,10-14H2,1H3/b6-4+
InChIKeyXWZCCVLQPZEMBD-GQCTYLIASA-N
MW419.48 g/mol
LogP4.28
Rot. Bonds6

About 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one

6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one (PubChem CID 22348037) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one.

Molecular Properties

Compound Name6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one
PubChem CID22348037
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one
SMILESCc1ccc2oc(=O)cc(N(C/C=C/c3ccccc3[N+](=O)[O-])C3CCNCC3)c2c1
InChIInChI=1S/C24H25N3O4/c1-17-8-9-23-20(15-17)22(16-24(28)31-23)26(19-10-12-25-13-11-19)14-4-6-18-5-2-3-7-21(18)27(29)30/h2-9,15-16,19,25H,10-14H2,1H3/b6-4+
InChIKeyXWZCCVLQPZEMBD-GQCTYLIASA-N
XLogP4.28
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-4-(4-o-tolylpiperazin-1-yl)coumarin
CID 44561860
N-(1-benzylpiperidin-4-yl)-6-nitro-2-oxochromene-3-carboxamide
CID 76320835
4-[(1-cinnamyl-4-piperidinyl)amino]-2H-chromen-2-one
CID 11837128
Coumarin, 3-nitro-4-(4-phenyl-1-piperazinyl)-
CID 40084
6-Methyl-4-(4-phenylpiperazin-1-yl)coumarin
CID 25141417
7-(Diethylamino)-6-(4-nitrophenyl)chromen-2-one
CID 56594210
4-{[4-(Dimethylamino)phenyl]amino}-3-nitrochromen-2-one
CID 3883886
3-Nitro-4-{[1-benzyl(4-piperidyl)]amino}chromen-2-one
CID 3145908
3-[(3-Nitroanilino)methyl]chromen-2-one
CID 71573909
3-[(3,5-Dinitroanilino)methyl]chromen-2-one
CID 71573943
4-((1-(3-Phenylpropyl)-4-piperidyl)amino)-2-benzopyrone
CID 6453062
6-Methyl-4-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]chromen-2-one
CID 9980233

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one?
The IUPAC name of 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one (CID 22348037) is 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one.
What is the SMILES notation for 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one?
The canonical SMILES for 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one is Cc1ccc2oc(=O)cc(N(C/C=C/c3ccccc3[N+](=O)[O-])C3CCNCC3)c2c1.
What is the InChIKey of 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one?
The InChIKey is XWZCCVLQPZEMBD-GQCTYLIASA-N. The full InChI is InChI=1S/C24H25N3O4/c1-17-8-9-23-20(15-17)22(16-24(28)31-23)26(19-10-12-25-13-11-19)14-4-6-18-5-2-3-7-21(18)27(29)30/h2-9,15-16,19,25H,10-14H2,1H3/b6-4+.
What are the key properties of 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one?
6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one has a molecular weight of 419.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one is sourced from PubChem (CID 22348037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).