N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide

C27H32N2O4 — CID 4904637

IUPACN-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)c12
InChIInChI=1S/C27H32N2O4/c1-4-21-16-25(30)33-24-15-18(2)14-23(26(21)24)32-19(3)27(31)28-22-10-12-29(13-11-22)17-20-8-6-5-7-9-20/h5-9,14-16,19,22H,4,10-13,17H2,1-3H3,(H,28,31)
InChIKeyZJCGUSVVNCQQED-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.21
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide

N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide (PubChem CID 4904637) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide
PubChem CID4904637
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)c12
InChIInChI=1S/C27H32N2O4/c1-4-21-16-25(30)33-24-15-18(2)14-23(26(21)24)32-19(3)27(31)28-22-10-12-29(13-11-22)17-20-8-6-5-7-9-20/h5-9,14-16,19,22H,4,10-13,17H2,1-3H3,(H,28,31)
InChIKeyZJCGUSVVNCQQED-UHFFFAOYSA-N
XLogP4.21
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide (CID 4904637) is N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide is CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)c12.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide?
The InChIKey is ZJCGUSVVNCQQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-21-16-25(30)33-24-15-18(2)14-23(26(21)24)32-19(3)27(31)28-22-10-12-29(13-11-22)17-20-8-6-5-7-9-20/h5-9,14-16,19,22H,4,10-13,17H2,1-3H3,(H,28,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide?
N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide has a molecular weight of 448.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanamide is sourced from PubChem (CID 4904637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).