tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate

C19H31N3O3 — CID 178019449

IUPACtert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
SMILESCN(Cc1ccc(N)cc1)C(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(24)21-13-7-5-6-8-17(23)22(4)14-15-9-11-16(20)12-10-15/h9-12H,5-8,13-14,20H2,1-4H3,(H,21,24)
InChIKeyJYEYBAIPHARUGY-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.31
Rot. Bonds8

About tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate

tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate (PubChem CID 178019449) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
PubChem CID178019449
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
SMILESCN(Cc1ccc(N)cc1)C(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(24)21-13-7-5-6-8-17(23)22(4)14-15-9-11-16(20)12-10-15/h9-12H,5-8,13-14,20H2,1-4H3,(H,21,24)
InChIKeyJYEYBAIPHARUGY-UHFFFAOYSA-N
XLogP3.31
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 86907873
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
N-[(4-aminophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112601790
6-acetamido-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide
CID 112791738
N-[(4-aminophenyl)methyl]-3-ethoxy-N-methylpropanamide
CID 62589156
tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 9277255
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
N-[4-[(4-ethoxyphenyl)methyl-methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 134037247
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate
CID 52782573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate (CID 178019449) is tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate is CN(Cc1ccc(N)cc1)C(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate?
The InChIKey is JYEYBAIPHARUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)25-18(24)21-13-7-5-6-8-17(23)22(4)14-15-9-11-16(20)12-10-15/h9-12H,5-8,13-14,20H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate has a molecular weight of 349.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 178019449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).