(2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate

C26H38N2O3 — CID 21087262

IUPAC(2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)c1ccc(CNCC(O)CNC(=O)OC(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H38N2O3/c1-25(2,3)21-14-12-19(13-15-21)16-27-17-22(29)18-28-24(30)31-23(26(4,5)6)20-10-8-7-9-11-20/h7-15,22-23,27,29H,16-18H2,1-6H3,(H,28,30)
InChIKeyUVXQPKPOFWBMCR-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.95
Rot. Bonds8

About (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate

(2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate (PubChem CID 21087262) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Name(2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate
PubChem CID21087262
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name(2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)c1ccc(CNCC(O)CNC(=O)OC(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H38N2O3/c1-25(2,3)21-14-12-19(13-15-21)16-27-17-22(29)18-28-24(30)31-23(26(4,5)6)20-10-8-7-9-11-20/h7-15,22-23,27,29H,16-18H2,1-6H3,(H,28,30)
InChIKeyUVXQPKPOFWBMCR-UHFFFAOYSA-N
XLogP4.95
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate with MolForge

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Related Compounds

1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid
CID 166393862
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
CID 2225639
(2R)-1-[(4-tert-butylphenyl)methylamino]propan-2-ol
CID 39244971
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
N-[(4-tert-butylphenyl)methyl]-2,2-dimethoxyethanamine
CID 44668483
1-(benzylamino)-3-[3-[3-(benzylamino)-2-hydroxypropoxy]-2,2-dimethylpropoxy]propan-2-ol
CID 42614671
methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
CID 69109044
(2S)-N-[(4-tert-butylphenyl)methyl]-3-(4-hydroxyphenyl)-2-phenylpropanamide
CID 7381172
N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
CID 115405867
tert-butyl N-[(2S)-5-(benzylamino)-4-hydroxy-1-phenylpentan-2-yl]carbamate
CID 66832875
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate?
The IUPAC name of (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate (CID 21087262) is (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate?
The canonical SMILES for (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate is CC(C)(C)c1ccc(CNCC(O)CNC(=O)OC(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate?
The InChIKey is UVXQPKPOFWBMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-25(2,3)21-14-12-19(13-15-21)16-27-17-22(29)18-28-24(30)31-23(26(4,5)6)20-10-8-7-9-11-20/h7-15,22-23,27,29H,16-18H2,1-6H3,(H,28,30).
What are the key properties of (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate?
(2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate has a molecular weight of 426.60 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 21087262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).