(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide

C31H43ClN4O4 — CID 69077941

IUPAC(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide
SMILESCCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N(C)CCOC)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H43ClN4O4/c1-6-36(24(3)37)23(2)28-9-7-8-10-29(28)34-15-17-35(18-16-34)31(39)26(21-25-11-13-27(32)14-12-25)22-30(38)33(4)19-20-40-5/h7-14,23,26H,6,15-22H2,1-5H3/t23?,26-/m0/s1
InChIKeyLFWKTOZYITZZHC-NASUQTAISA-N
MW571.16 g/mol
LogP4.27
Rot. Bonds12

About (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide

(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide (PubChem CID 69077941) has the molecular formula C31H43ClN4O4 and a molecular weight of 571.16 g/mol. Its IUPAC name is (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide
PubChem CID69077941
Molecular FormulaC31H43ClN4O4
Molecular Weight571.16 g/mol
Exact Mass570.30
IUPAC Name(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide
SMILESCCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N(C)CCOC)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H43ClN4O4/c1-6-36(24(3)37)23(2)28-9-7-8-10-29(28)34-15-17-35(18-16-34)31(39)26(21-25-11-13-27(32)14-12-25)22-30(38)33(4)19-20-40-5/h7-14,23,26H,6,15-22H2,1-5H3/t23?,26-/m0/s1
InChIKeyLFWKTOZYITZZHC-NASUQTAISA-N
XLogP4.27
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.16
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide?
The IUPAC name of (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide (CID 69077941) is (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide?
The canonical SMILES for (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide is CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N(C)CCOC)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide?
The InChIKey is LFWKTOZYITZZHC-NASUQTAISA-N. The full InChI is InChI=1S/C31H43ClN4O4/c1-6-36(24(3)37)23(2)28-9-7-8-10-29(28)34-15-17-35(18-16-34)31(39)26(21-25-11-13-27(32)14-12-25)22-30(38)33(4)19-20-40-5/h7-14,23,26H,6,15-22H2,1-5H3/t23?,26-/m0/s1.
What are the key properties of (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide?
(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide has a molecular weight of 571.16 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 69077941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).