tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate

C31H39N3O5 — CID 58423659

IUPACtert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCN(CCNC(C)=O)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C31H39N3O5/c1-6-33(20-17-32-22(2)35)28(36)24-13-11-23(12-14-24)26-21-31(38-27-10-8-7-9-25(26)27)15-18-34(19-16-31)29(37)39-30(3,4)5/h7-14,21H,6,15-20H2,1-5H3,(H,32,35)
InChIKeyIVBLQSBONGNHNZ-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 58423659) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID58423659
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Nametert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCN(CCNC(C)=O)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C31H39N3O5/c1-6-33(20-17-32-22(2)35)28(36)24-13-11-23(12-14-24)26-21-31(38-27-10-8-7-9-25(26)27)15-18-34(19-16-31)29(37)39-30(3,4)5/h7-14,21H,6,15-20H2,1-5H3,(H,32,35)
InChIKeyIVBLQSBONGNHNZ-UHFFFAOYSA-N
XLogP4.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Adl-5859
CID 11417954
PF-429242
CID 23661637
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2-{2-[3-(Piperazin-1-ylcarbonyl)phenyl]ethoxy}benzamide
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N,N-Diethyl-4-[(2-methoxy-phenyl)-piperidin-4-ylidene-methyl]-benzamide
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N,N-Diethyl-2-hydroxy-4-(spiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 11406708
N,N-Diethyl-4-(6-hydroxyspiro[chromene-2,4''-piperidine]-4-yl)benzamide
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(4-(3-(Dimethylamino)-1-phenoxypropyl)phenyl)(4-isopropylpiperazin-1-yl)methanone
CID 24948319
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CID 44254956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 58423659) is tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate is CCN(CCNC(C)=O)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is IVBLQSBONGNHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-6-33(20-17-32-22(2)35)28(36)24-13-11-23(12-14-24)26-21-31(38-27-10-8-7-9-25(26)27)15-18-34(19-16-31)29(37)39-30(3,4)5/h7-14,21H,6,15-20H2,1-5H3,(H,32,35).
What are the key properties of tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58423659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).