N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide

C33H52N2O3 — CID 175993884

IUPACN-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
SMILESCC(C)(C)c1cc(C(CC(=O)NCCN)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H52N2O3/c1-30(2,3)23-15-20(16-24(28(23)37)31(4,5)6)22(19-27(36)35-14-13-34)21-17-25(32(7,8)9)29(38)26(18-21)33(10,11)12/h15-18,22,37-38H,13-14,19,34H2,1-12H3,(H,35,36)
InChIKeyRAEBTXRTXNSZQA-UHFFFAOYSA-N
MW524.79 g/mol
LogP6.88
Rot. Bonds6

About N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide

N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide (PubChem CID 175993884) has the molecular formula C33H52N2O3 and a molecular weight of 524.79 g/mol. Its IUPAC name is N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
PubChem CID175993884
Molecular FormulaC33H52N2O3
Molecular Weight524.79 g/mol
Exact Mass524.40
IUPAC NameN-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
SMILESCC(C)(C)c1cc(C(CC(=O)NCCN)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H52N2O3/c1-30(2,3)23-15-20(16-24(28(23)37)31(4,5)6)22(19-27(36)35-14-13-34)21-17-25(32(7,8)9)29(38)26(18-21)33(10,11)12/h15-18,22,37-38H,13-14,19,34H2,1-12H3,(H,35,36)
InChIKeyRAEBTXRTXNSZQA-UHFFFAOYSA-N
XLogP6.88
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?
The IUPAC name of N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide (CID 175993884) is N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?
The canonical SMILES for N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide is CC(C)(C)c1cc(C(CC(=O)NCCN)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?
The InChIKey is RAEBTXRTXNSZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O3/c1-30(2,3)23-15-20(16-24(28(23)37)31(4,5)6)22(19-27(36)35-14-13-34)21-17-25(32(7,8)9)29(38)26(18-21)33(10,11)12/h15-18,22,37-38H,13-14,19,34H2,1-12H3,(H,35,36).
What are the key properties of N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?
N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide has a molecular weight of 524.79 g/mol, XLogP of 6.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide is sourced from PubChem (CID 175993884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).