(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide

C27H30ClN3O2 — CID 30626970

IUPAC(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30ClN3O2/c1-21(27(32)29-26-10-6-5-9-25(26)22-7-3-2-4-8-22)31-17-15-30(16-18-31)19-20-33-24-13-11-23(28)12-14-24/h2-14,21H,15-20H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyYFGJZVPOXSHOIU-NRFANRHFSA-N
MW464.01 g/mol
LogP5.03
Rot. Bonds8

About (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide

(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide (PubChem CID 30626970) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide
PubChem CID30626970
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30ClN3O2/c1-21(27(32)29-26-10-6-5-9-25(26)22-7-3-2-4-8-22)31-17-15-30(16-18-31)19-20-33-24-13-11-23(28)12-14-24/h2-14,21H,15-20H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyYFGJZVPOXSHOIU-NRFANRHFSA-N
XLogP5.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 30635620
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259545
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 85009172
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 9259510
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(2-phenylphenyl)propanamide
CID 46551877
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 55432351
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 9259474
2-(4-acetylpiperazin-1-yl)-N-(2-phenylphenyl)propanamide
CID 18078428
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 9348561
N-(2-bromo-4-methylphenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 55432352
oxalic acid;N-(2-phenylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 171668760
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 84965791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide (CID 30626970) is (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide is C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide?
The InChIKey is YFGJZVPOXSHOIU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-21(27(32)29-26-10-6-5-9-25(26)22-7-3-2-4-8-22)31-17-15-30(16-18-31)19-20-33-24-13-11-23(28)12-14-24/h2-14,21H,15-20H2,1H3,(H,29,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide?
(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide has a molecular weight of 464.01 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 30626970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).