N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C33H42N2O3 — CID 133227652

IUPACN-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H42N2O3/c1-7-25(3)34-32(37)30(21-26-13-9-8-10-14-26)35(22-27-15-11-12-24(2)20-27)31(36)23-38-29-18-16-28(17-19-29)33(4,5)6/h8-20,25,30H,7,21-23H2,1-6H3,(H,34,37)
InChIKeyVPDJCQAPMQVKRR-UHFFFAOYSA-N
MW514.71 g/mol
LogP6.23
Rot. Bonds11

About N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227652) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227652
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC NameN-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H42N2O3/c1-7-25(3)34-32(37)30(21-26-13-9-8-10-14-26)35(22-27-15-11-12-24(2)20-27)31(36)23-38-29-18-16-28(17-19-29)33(4,5)6/h8-20,25,30H,7,21-23H2,1-6H3,(H,34,37)
InChIKeyVPDJCQAPMQVKRR-UHFFFAOYSA-N
XLogP6.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132615726
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649727
2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195357
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100675295
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133228401
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549457
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133219704
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652517
(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745833
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133153624
2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173142
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226988

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227652) is N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is VPDJCQAPMQVKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-7-25(3)34-32(37)30(21-26-13-9-8-10-14-26)35(22-27-15-11-12-24(2)20-27)31(36)23-38-29-18-16-28(17-19-29)33(4,5)6/h8-20,25,30H,7,21-23H2,1-6H3,(H,34,37).
What are the key properties of N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 514.71 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).