(3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide

C22H28N4O2 — CID 97283035

IUPAC(3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)CCN1
InChIInChI=1S/C22H28N4O2/c1-2-19-16-26(15-14-23-19)22(28)25-20-10-8-18(9-11-20)21(27)24-13-12-17-6-4-3-5-7-17/h3-11,19,23H,2,12-16H2,1H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyGMYJURCHRZXDFB-IBGZPJMESA-N
MW380.49 g/mol
LogP2.87
Rot. Bonds6

About (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide

(3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide (PubChem CID 97283035) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide
PubChem CID97283035
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)CCN1
InChIInChI=1S/C22H28N4O2/c1-2-19-16-26(15-14-23-19)22(28)25-20-10-8-18(9-11-20)21(27)24-13-12-17-6-4-3-5-7-17/h3-11,19,23H,2,12-16H2,1H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyGMYJURCHRZXDFB-IBGZPJMESA-N
XLogP2.87
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide (CID 97283035) is (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide is CC[C@H]1CN(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)CCN1.
What is the InChIKey of (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The InChIKey is GMYJURCHRZXDFB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-19-16-26(15-14-23-19)22(28)25-20-10-8-18(9-11-20)21(27)24-13-12-17-6-4-3-5-7-17/h3-11,19,23H,2,12-16H2,1H3,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide?
(3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-N-[4-(2-phenylethylcarbamoyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 97283035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).