N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide

C31H40N2O3 — CID 58423588

IUPACN,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
SMILESCCCCCCC(=O)c1ccc2c(c1)C(c1ccc(C(=O)N(CC)CC)cc1)=CC1(CCNCC1)O2
InChIInChI=1S/C31H40N2O3/c1-4-7-8-9-10-28(34)25-15-16-29-26(21-25)27(22-31(36-29)17-19-32-20-18-31)23-11-13-24(14-12-23)30(35)33(5-2)6-3/h11-16,21-22,32H,4-10,17-20H2,1-3H3
InChIKeyBDPTYTWYXKWSFF-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.27
Rot. Bonds10

About N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide

N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide (PubChem CID 58423588) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
PubChem CID58423588
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC NameN,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
SMILESCCCCCCC(=O)c1ccc2c(c1)C(c1ccc(C(=O)N(CC)CC)cc1)=CC1(CCNCC1)O2
InChIInChI=1S/C31H40N2O3/c1-4-7-8-9-10-28(34)25-15-16-29-26(21-25)27(22-31(36-29)17-19-32-20-18-31)23-11-13-24(14-12-23)30(35)33(5-2)6-3/h11-16,21-22,32H,4-10,17-20H2,1-3H3
InChIKeyBDPTYTWYXKWSFF-UHFFFAOYSA-N
XLogP6.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-carboxamide;ethane
CID 143304509
4-[4-(diethylcarbamoyl)phenyl]-N-ethylspiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674625
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid
CID 66696440
4-[4-(diethylcarbamoyl)phenyl]-N,N-di(propan-2-yl)spiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674341
N,N-diethyl-4-(6'-methylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 59674324
N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 11190573
N,N-diethyl-4-(6-pyridin-3-ylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 59674299
CID 91318518
CID 91318518
N,N-diethyl-4-[7-[1-(2-methylpropylamino)ethenyl]spiro[chromene-2,4'-piperidine]-4-yl]benzamide
CID 143642723
N,N-diethyl-4-(5-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 11234697
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
N,N-diethyl-4-(5-pyrrolidin-1-ylspiro[6H-cyclohepta[b]pyran-2,4'-piperidine]-4-yl)benzamide
CID 143304355

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide?
The IUPAC name of N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide (CID 58423588) is N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide.
What is the SMILES notation for N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide?
The canonical SMILES for N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide is CCCCCCC(=O)c1ccc2c(c1)C(c1ccc(C(=O)N(CC)CC)cc1)=CC1(CCNCC1)O2.
What is the InChIKey of N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide?
The InChIKey is BDPTYTWYXKWSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-4-7-8-9-10-28(34)25-15-16-29-26(21-25)27(22-31(36-29)17-19-32-20-18-31)23-11-13-24(14-12-23)30(35)33(5-2)6-3/h11-16,21-22,32H,4-10,17-20H2,1-3H3.
What are the key properties of N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide?
N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide has a molecular weight of 488.67 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide is sourced from PubChem (CID 58423588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).