tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate

C24H33N3O3 — CID 78847600

IUPACtert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H33N3O3/c1-7-27(17-19-10-14-21(15-11-19)26(5)6)22(28)16-18-8-12-20(13-9-18)25-23(29)30-24(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,25,29)
InChIKeyPVBLFBBUNSSNIR-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.69
Rot. Bonds7

About tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate (PubChem CID 78847600) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate
PubChem CID78847600
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nametert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H33N3O3/c1-7-27(17-19-10-14-21(15-11-19)26(5)6)22(28)16-18-8-12-20(13-9-18)25-23(29)30-24(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,25,29)
InChIKeyPVBLFBBUNSSNIR-UHFFFAOYSA-N
XLogP4.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
CID 86859446
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58000940
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
N'-benzyl-N-[4-(dimethylamino)phenyl]-N'-ethyloxamide
CID 108523230
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(phenylcarbamoylamino)benzamide
CID 55437961
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 54875070
N'-[4-(dimethylamino)phenyl]-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965752
tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate
CID 14349632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate (CID 78847600) is tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate is CCN(Cc1ccc(N(C)C)cc1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate?
The InChIKey is PVBLFBBUNSSNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-7-27(17-19-10-14-21(15-11-19)26(5)6)22(28)16-18-8-12-20(13-9-18)25-23(29)30-24(2,3)4/h8-15H,7,16-17H2,1-6H3,(H,25,29).
What are the key properties of tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 411.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 78847600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).