N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C28H29Cl3N2O3 — CID 133259526

IUPACN-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C28H29Cl3N2O3/c1-3-19(2)32-28(35)25(15-20-9-5-4-6-10-20)33(17-21-13-14-22(29)16-24(21)31)27(34)18-36-26-12-8-7-11-23(26)30/h4-14,16,19,25H,3,15,17-18H2,1-2H3,(H,32,35)
InChIKeyMXKOHNRFADMSAP-UHFFFAOYSA-N
MW547.91 g/mol
LogP6.58
Rot. Bonds11

About N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133259526) has the molecular formula C28H29Cl3N2O3 and a molecular weight of 547.91 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133259526
Molecular FormulaC28H29Cl3N2O3
Molecular Weight547.91 g/mol
Exact Mass546.12
IUPAC NameN-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C28H29Cl3N2O3/c1-3-19(2)32-28(35)25(15-20-9-5-4-6-10-20)33(17-21-13-14-22(29)16-24(21)31)27(34)18-36-26-12-8-7-11-23(26)30/h4-14,16,19,25H,3,15,17-18H2,1-2H3,(H,32,35)
InChIKeyMXKOHNRFADMSAP-UHFFFAOYSA-N
XLogP6.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100532669
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259534
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173752
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259535
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133221139
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259512
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133221149
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234170
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132731137
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528962
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250948
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133221059

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133259526) is N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl.
What is the InChIKey of N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MXKOHNRFADMSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2O3/c1-3-19(2)32-28(35)25(15-20-9-5-4-6-10-20)33(17-21-13-14-22(29)16-24(21)31)27(34)18-36-26-12-8-7-11-23(26)30/h4-14,16,19,25H,3,15,17-18H2,1-2H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 547.91 g/mol, XLogP of 6.58, 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-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133259526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).