N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide

C31H40N2O2 — CID 18352019

IUPACN-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H40N2O2/c1-30(2,3)26-16-12-24(13-17-26)21-32-28(29(34)33-31(4,5)6)20-23-14-18-27(19-15-23)35-22-25-10-8-7-9-11-25/h7-19,28,32H,20-22H2,1-6H3,(H,33,34)
InChIKeyGXSMUDXAIPXMFM-UHFFFAOYSA-N
MW472.67 g/mol
LogP6.18
Rot. Bonds9

About N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide

N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 18352019) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID18352019
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC NameN-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H40N2O2/c1-30(2,3)26-16-12-24(13-17-26)21-32-28(29(34)33-31(4,5)6)20-23-14-18-27(19-15-23)35-22-25-10-8-7-9-11-25/h7-19,28,32H,20-22H2,1-6H3,(H,33,34)
InChIKeyGXSMUDXAIPXMFM-UHFFFAOYSA-N
XLogP6.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10152874
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
CID 57177271
N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 58582960
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
CID 70298628
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
CID 57178359
(2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
CID 57090919

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide (CID 18352019) is N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide is CC(C)(C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is GXSMUDXAIPXMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-30(2,3)26-16-12-24(13-17-26)21-32-28(29(34)33-31(4,5)6)20-23-14-18-27(19-15-23)35-22-25-10-8-7-9-11-25/h7-19,28,32H,20-22H2,1-6H3,(H,33,34).
What are the key properties of N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide?
N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 472.67 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 18352019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).