N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C33H45N3O4 — CID 42796126

IUPACN-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESC#CCOCC(O)CN(CCCOC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H45N3O4/c1-6-19-40-25-29(37)23-35(17-9-20-39-5)24-32(38)36(22-26-12-14-28(15-13-26)33(2,3)4)18-16-27-21-34-31-11-8-7-10-30(27)31/h1,7-8,10-15,21,29,34,37H,9,16-20,22-25H2,2-5H3
InChIKeyBIHMKARSIKNOHW-UHFFFAOYSA-N
MW547.74 g/mol
LogP4.39
Rot. Bonds16

About N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 42796126) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID42796126
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESC#CCOCC(O)CN(CCCOC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H45N3O4/c1-6-19-40-25-29(37)23-35(17-9-20-39-5)24-32(38)36(22-26-12-14-28(15-13-26)33(2,3)4)18-16-27-21-34-31-11-8-7-10-30(27)31/h1,7-8,10-15,21,29,34,37H,9,16-20,22-25H2,2-5H3
InChIKeyBIHMKARSIKNOHW-UHFFFAOYSA-N
XLogP4.39
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42796128
2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116372
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
N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98281434
N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 4615720
N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98623125
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-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 24717568
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 5054893
N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3620276
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 4066825
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)decanamide
CID 24717882

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 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) is N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is C#CCOCC(O)CN(CCCOC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is BIHMKARSIKNOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-6-19-40-25-29(37)23-35(17-9-20-39-5)24-32(38)36(22-26-12-14-28(15-13-26)33(2,3)4)18-16-27-21-34-31-11-8-7-10-30(27)31/h1,7-8,10-15,21,29,34,37H,9,16-20,22-25H2,2-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 547.74 g/mol, XLogP of 4.39, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 42796126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).