tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate

C18H29N3O3 — CID 113001690

IUPACtert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H29N3O3/c1-7-21(8-2)14-9-10-15(13(3)11-14)20-16(22)12-19-17(23)24-18(4,5)6/h9-11H,7-8,12H2,1-6H3,(H,19,23)(H,20,22)
InChIKeyYCIICPBKKNYINM-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate (PubChem CID 113001690) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
PubChem CID113001690
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H29N3O3/c1-7-21(8-2)14-9-10-15(13(3)11-14)20-16(22)12-19-17(23)24-18(4,5)6/h9-11H,7-8,12H2,1-6H3,(H,19,23)(H,20,22)
InChIKeyYCIICPBKKNYINM-UHFFFAOYSA-N
XLogP3.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
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

ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689
tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84553604
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N-[4-(diethylamino)-2-methylphenyl]-2-(3,4-dimethylanilino)acetamide
CID 109007443
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-methylbutanamide
CID 113001640
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]pentanamide
CID 113001639
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 113001657
2-(3-chloro-4-methylanilino)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 109008653
methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate
CID 109041546
N-[4-(diethylamino)-2-methylphenyl]-N',N'-diethylpropanediamide
CID 108951161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate (CID 113001690) is tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate is CCN(CC)c1ccc(NC(=O)CNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate?
The InChIKey is YCIICPBKKNYINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-7-21(8-2)14-9-10-15(13(3)11-14)20-16(22)12-19-17(23)24-18(4,5)6/h9-11H,7-8,12H2,1-6H3,(H,19,23)(H,20,22).
What are the key properties of tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 113001690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).