tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate

C21H33N3O3 — CID 87972965

IUPACtert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate
SMILESCCCCNC1=CC(=C=O)C(N2CCC(NC(=O)OC(C)(C)C)CC2)C=C1
InChIInChI=1S/C21H33N3O3/c1-5-6-11-22-18-7-8-19(16(14-18)15-25)24-12-9-17(10-13-24)23-20(26)27-21(2,3)4/h7-8,14,17,19,22H,5-6,9-13H2,1-4H3,(H,23,26)
InChIKeyKEQGJRAMTWVLAI-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.95
Rot. Bonds6

About tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate (PubChem CID 87972965) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate
PubChem CID87972965
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate
SMILESCCCCNC1=CC(=C=O)C(N2CCC(NC(=O)OC(C)(C)C)CC2)C=C1
InChIInChI=1S/C21H33N3O3/c1-5-6-11-22-18-7-8-19(16(14-18)15-25)24-12-9-17(10-13-24)23-20(26)27-21(2,3)4/h7-8,14,17,19,22H,5-6,9-13H2,1-4H3,(H,23,26)
InChIKeyKEQGJRAMTWVLAI-UHFFFAOYSA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate (CID 87972965) is tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate is CCCCNC1=CC(=C=O)C(N2CCC(NC(=O)OC(C)(C)C)CC2)C=C1.
What is the InChIKey of tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate?
The InChIKey is KEQGJRAMTWVLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-6-11-22-18-7-8-19(16(14-18)15-25)24-12-9-17(10-13-24)23-20(26)27-21(2,3)4/h7-8,14,17,19,22H,5-6,9-13H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(butylamino)-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 87972965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).