tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate

C22H35N3O3 — CID 84554748

IUPACtert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1
InChIInChI=1S/C22H35N3O3/c1-7-24(8-2)18-11-12-19(16(3)14-18)23-20(26)17-10-9-13-25(15-17)21(27)28-22(4,5)6/h11-12,14,17H,7-10,13,15H2,1-6H3,(H,23,26)
InChIKeyBBMPLUZWGWDATP-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 84554748) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID84554748
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1
InChIInChI=1S/C22H35N3O3/c1-7-24(8-2)18-11-12-19(16(3)14-18)23-20(26)17-10-9-13-25(15-17)21(27)28-22(4,5)6/h11-12,14,17H,7-10,13,15H2,1-6H3,(H,23,26)
InChIKeyBBMPLUZWGWDATP-UHFFFAOYSA-N
XLogP4.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]cyclohexanecarboxamide
CID 837088
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
tert-butyl 3-[[4-(ethylsulfonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55960977
tert-butyl 3-[[2-(2-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 24512754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate (CID 84554748) is tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate is CCN(CC)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1.
What is the InChIKey of tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is BBMPLUZWGWDATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-7-24(8-2)18-11-12-19(16(3)14-18)23-20(26)17-10-9-13-25(15-17)21(27)28-22(4,5)6/h11-12,14,17H,7-10,13,15H2,1-6H3,(H,23,26).
What are the key properties of tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 84554748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).