N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide

C25H31N3O4 — CID 142941731

IUPACN-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide
SMILESC/C=C/C1(CN/C(C)=C/C)CCN(C(=O)CNC(=O)c2cc(=O)c3ccccc3o2)CC1
InChIInChI=1S/C25H31N3O4/c1-4-10-25(17-27-18(3)5-2)11-13-28(14-12-25)23(30)16-26-24(31)22-15-20(29)19-8-6-7-9-21(19)32-22/h4-10,15,27H,11-14,16-17H2,1-3H3,(H,26,31)/b10-4+,18-5+
InChIKeyAYSXSDVQGXMBJU-LNEKJNTESA-N
MW437.54 g/mol
LogP3.22
Rot. Bonds7

About N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide

N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide (PubChem CID 142941731) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide
PubChem CID142941731
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide
SMILESC/C=C/C1(CN/C(C)=C/C)CCN(C(=O)CNC(=O)c2cc(=O)c3ccccc3o2)CC1
InChIInChI=1S/C25H31N3O4/c1-4-10-25(17-27-18(3)5-2)11-13-28(14-12-25)23(30)16-26-24(31)22-15-20(29)19-8-6-7-9-21(19)32-22/h4-10,15,27H,11-14,16-17H2,1-3H3,(H,26,31)/b10-4+,18-5+
InChIKeyAYSXSDVQGXMBJU-LNEKJNTESA-N
XLogP3.22
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tcmdc-123621
CID 2400619
2(1H)-Pyridinone, 5-ethyl-6-methyl-3-(((4-oxo-4H-1-benzopyran-3-yl)methyl)amino)-
CID 454389
N-[2-(4-fluorophenyl)ethyl]-4-oxochromene-2-carboxamide
CID 2349172
N-[(2-methoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 4882049
6-ethyl-2-[(4-methylpiperazin-1-yl)carbonyl]-4H-chromen-4-one
CID 4898924
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-oxochromene-2-carboxamide
CID 9262818
[2-(Cyclohexylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2343995
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]chromene-2-carboxamide
CID 2346191
N-butyl-2-[2-[5-cyano-1-(2-methoxyethyl)-6-oxopyridine-3-carbonyl]phenoxy]acetamide
CID 2420037
N-[(1-piperidin-1-ylcyclohexyl)methyl]-2-(4-propanoylphenoxy)acetamide
CID 4881617
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
CID 9961058
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-4-oxo-4H-chromene-2-carboxamide
CID 11406291

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide (CID 142941731) is N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide is C/C=C/C1(CN/C(C)=C/C)CCN(C(=O)CNC(=O)c2cc(=O)c3ccccc3o2)CC1.
What is the InChIKey of N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide?
The InChIKey is AYSXSDVQGXMBJU-LNEKJNTESA-N. The full InChI is InChI=1S/C25H31N3O4/c1-4-10-25(17-27-18(3)5-2)11-13-28(14-12-25)23(30)16-26-24(31)22-15-20(29)19-8-6-7-9-21(19)32-22/h4-10,15,27H,11-14,16-17H2,1-3H3,(H,26,31)/b10-4+,18-5+.
What are the key properties of N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide?
N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[(E)-but-2-en-2-yl]amino]methyl]-4-[(E)-prop-1-enyl]piperidin-1-yl]-2-oxoethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 142941731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).