2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide

C25H31Cl3N4O3 — CID 90834868

IUPAC2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide
SMILESCOCC1CN(C(C(N)=O)C(C)c2ccc(Cl)cc2Cl)CCN1C(=O)C(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H31Cl3N4O3/c1-15(20-8-7-18(27)12-21(20)28)23(24(30)33)31-9-10-32(19(13-31)14-35-2)25(34)22(29)11-16-3-5-17(26)6-4-16/h3-8,12,15,19,22-23H,9-11,13-14,29H2,1-2H3,(H2,30,33)
InChIKeyPBWQVFIMOKZZBV-UHFFFAOYSA-N
MW541.91 g/mol
LogP3.33
Rot. Bonds9

About 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide

2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide (PubChem CID 90834868) has the molecular formula C25H31Cl3N4O3 and a molecular weight of 541.91 g/mol. Its IUPAC name is 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide.

Molecular Properties

Compound Name2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide
PubChem CID90834868
Molecular FormulaC25H31Cl3N4O3
Molecular Weight541.91 g/mol
Exact Mass540.15
IUPAC Name2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide
SMILESCOCC1CN(C(C(N)=O)C(C)c2ccc(Cl)cc2Cl)CCN1C(=O)C(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H31Cl3N4O3/c1-15(20-8-7-18(27)12-21(20)28)23(24(30)33)31-9-10-32(19(13-31)14-35-2)25(34)22(29)11-16-3-5-17(26)6-4-16/h3-8,12,15,19,22-23H,9-11,13-14,29H2,1-2H3,(H2,30,33)
InChIKeyPBWQVFIMOKZZBV-UHFFFAOYSA-N
XLogP3.33
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.91
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(4-chlorophenyl)butanamide
CID 91378804
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide
CID 91142455
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide
CID 90986146
2-amino-1-[4-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-3-(2-methylpropyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69169129
N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide
CID 87900648
N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide
CID 10483494
[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate
CID 130304203
(2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 69200299
2-amino-N-[1-[4-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methylpropanamide;2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-methylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;1-amino-N-[3-(4-fluorophenyl)-1-[2-(methoxymethyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide;2-[4-(2-amino-3-naphthalen-2-ylpropanoyl)-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 165105116
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
2-amino-3-(2,4-dichlorophenyl)-1-(3-propan-2-ylazetidin-1-yl)propan-1-one
CID 164907228

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide?
The IUPAC name of 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide (CID 90834868) is 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide.
What is the SMILES notation for 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide?
The canonical SMILES for 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide is COCC1CN(C(C(N)=O)C(C)c2ccc(Cl)cc2Cl)CCN1C(=O)C(N)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide?
The InChIKey is PBWQVFIMOKZZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl3N4O3/c1-15(20-8-7-18(27)12-21(20)28)23(24(30)33)31-9-10-32(19(13-31)14-35-2)25(34)22(29)11-16-3-5-17(26)6-4-16/h3-8,12,15,19,22-23H,9-11,13-14,29H2,1-2H3,(H2,30,33).
What are the key properties of 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide?
2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide has a molecular weight of 541.91 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide is sourced from PubChem (CID 90834868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).