N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C36H47N3O3 — CID 98281434

IUPACN-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COc1ccccc1
InChIInChI=1S/C36H47N3O3/c1-27(2)22-38(24-31(40)26-42-32-11-7-6-8-12-32)25-35(41)39(23-28-15-17-30(18-16-28)36(3,4)5)20-19-29-21-37-34-14-10-9-13-33(29)34/h6-18,21,27,31,37,40H,19-20,22-26H2,1-5H3/t31-/m1/s1
InChIKeyBEUCYLDGULLRKH-WJOKGBTCSA-N
MW569.79 g/mol
LogP6.43
Rot. Bonds14

About N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 98281434) has the molecular formula C36H47N3O3 and a molecular weight of 569.79 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID98281434
Molecular FormulaC36H47N3O3
Molecular Weight569.79 g/mol
Exact Mass569.36
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COc1ccccc1
InChIInChI=1S/C36H47N3O3/c1-27(2)22-38(24-31(40)26-42-32-11-7-6-8-12-32)25-35(41)39(23-28-15-17-30(18-16-28)36(3,4)5)20-19-29-21-37-34-14-10-9-13-33(29)34/h6-18,21,27,31,37,40H,19-20,22-26H2,1-5H3/t31-/m1/s1
InChIKeyBEUCYLDGULLRKH-WJOKGBTCSA-N
XLogP6.43
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98623125
2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98407171
2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116372
2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42796128
N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116381
N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42796126
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 3546826
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 4592549
2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 24717799
2-[acetyl(2-methylpropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772039
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 42772049
4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4276703

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 98281434) is N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COc1ccccc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is BEUCYLDGULLRKH-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H47N3O3/c1-27(2)22-38(24-31(40)26-42-32-11-7-6-8-12-32)25-35(41)39(23-28-15-17-30(18-16-28)36(3,4)5)20-19-29-21-37-34-14-10-9-13-33(29)34/h6-18,21,27,31,37,40H,19-20,22-26H2,1-5H3/t31-/m1/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 569.79 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 98281434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).