4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one

C27H33N3O2 — CID 145101478

IUPAC4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one
SMILESCCc1ccccc1/C(CCCN1CCC(Nc2cc(=O)oc3ccccc23)CC1)=N/C
InChIInChI=1S/C27H33N3O2/c1-3-20-9-4-5-10-22(20)24(28-2)12-8-16-30-17-14-21(15-18-30)29-25-19-27(31)32-26-13-7-6-11-23(25)26/h4-7,9-11,13,19,21,29H,3,8,12,14-18H2,1-2H3/b28-24+
InChIKeySCWIBSJJVQEWKX-ZZIIXHQDSA-N
MW431.58 g/mol
LogP5.13
Rot. Bonds8

About 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one

4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 145101478) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one
PubChem CID145101478
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one
SMILESCCc1ccccc1/C(CCCN1CCC(Nc2cc(=O)oc3ccccc23)CC1)=N/C
InChIInChI=1S/C27H33N3O2/c1-3-20-9-4-5-10-22(20)24(28-2)12-8-16-30-17-14-21(15-18-30)29-25-19-27(31)32-26-13-7-6-11-23(25)26/h4-7,9-11,13,19,21,29H,3,8,12,14-18H2,1-2H3/b28-24+
InChIKeySCWIBSJJVQEWKX-ZZIIXHQDSA-N
XLogP5.13
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one?
The IUPAC name of 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one (CID 145101478) is 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one.
What is the SMILES notation for 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one?
The canonical SMILES for 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one is CCc1ccccc1/C(CCCN1CCC(Nc2cc(=O)oc3ccccc23)CC1)=N/C.
What is the InChIKey of 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one?
The InChIKey is SCWIBSJJVQEWKX-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-3-20-9-4-5-10-22(20)24(28-2)12-8-16-30-17-14-21(15-18-30)29-25-19-27(31)32-26-13-7-6-11-23(25)26/h4-7,9-11,13,19,21,29H,3,8,12,14-18H2,1-2H3/b28-24+.
What are the key properties of 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one?
4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 431.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 145101478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).