[4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate

C30H45N3O5 — CID 162079113

IUPAC[4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate
SMILESCC(C)Nc1ccc(COC(=O)C(C)C)cc1.CC(C)Nc1ccc(COC(=O)NCC(=O)C(C)C)cc1
InChIInChI=1S/C16H24N2O3.C14H21NO2/c1-11(2)15(19)9-17-16(20)21-10-13-5-7-14(8-6-13)18-12(3)4;1-10(2)14(16)17-9-12-5-7-13(8-6-12)15-11(3)4/h5-8,11-12,18H,9-10H2,1-4H3,(H,17,20);5-8,10-11,15H,9H2,1-4H3
InChIKeyZCCDURNSOABAGC-UHFFFAOYSA-N
MW527.71 g/mol
LogP6.16
Rot. Bonds12

About [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate

[4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate (PubChem CID 162079113) has the molecular formula C30H45N3O5 and a molecular weight of 527.71 g/mol. Its IUPAC name is [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate
PubChem CID162079113
Molecular FormulaC30H45N3O5
Molecular Weight527.71 g/mol
Exact Mass527.34
IUPAC Name[4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate
SMILESCC(C)Nc1ccc(COC(=O)C(C)C)cc1.CC(C)Nc1ccc(COC(=O)NCC(=O)C(C)C)cc1
InChIInChI=1S/C16H24N2O3.C14H21NO2/c1-11(2)15(19)9-17-16(20)21-10-13-5-7-14(8-6-13)18-12(3)4;1-10(2)14(16)17-9-12-5-7-13(8-6-12)15-11(3)4/h5-8,11-12,18H,9-10H2,1-4H3,(H,17,20);5-8,10-11,15H,9H2,1-4H3
InChIKeyZCCDURNSOABAGC-UHFFFAOYSA-N
XLogP6.16
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline
CID 159691693
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
ethane;[4-(methylamino)phenyl]methyl N-[2-(methylamino)-2-oxoethyl]carbamate
CID 142474647
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen
CID 144997523
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
[4-[(2-formamidoacetyl)amino]phenyl]methyl N-(2-methylpropyl)carbamate
CID 170966798
2-methyl-1-[[4-(propan-2-ylamino)phenyl]methoxy]pentan-3-one
CID 155214623

Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate (CID 162079113) is [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate is CC(C)Nc1ccc(COC(=O)C(C)C)cc1.CC(C)Nc1ccc(COC(=O)NCC(=O)C(C)C)cc1.
What is the InChIKey of [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate?
The InChIKey is ZCCDURNSOABAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C14H21NO2/c1-11(2)15(19)9-17-16(20)21-10-13-5-7-14(8-6-13)18-12(3)4;1-10(2)14(16)17-9-12-5-7-13(8-6-12)15-11(3)4/h5-8,11-12,18H,9-10H2,1-4H3,(H,17,20);5-8,10-11,15H,9H2,1-4H3.
What are the key properties of [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate?
[4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate has a molecular weight of 527.71 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 162079113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).