N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide

C23H30N4O2 — CID 143178302

IUPACN-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccc(CN)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C23H30N4O2/c1-17(28)26-21(13-19-8-5-9-20(12-19)15-24)14-22-23(29)27(11-10-25-22)16-18-6-3-2-4-7-18/h2-9,12,21-22,25H,10-11,13-16,24H2,1H3,(H,26,28)/t21-,22-/m0/s1
InChIKeyNFKYPJAUVBYWAK-VXKWHMMOSA-N
MW394.52 g/mol
LogP1.58
Rot. Bonds8

About N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide

N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide (PubChem CID 143178302) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide
PubChem CID143178302
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccc(CN)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C23H30N4O2/c1-17(28)26-21(13-19-8-5-9-20(12-19)15-24)14-22-23(29)27(11-10-25-22)16-18-6-3-2-4-7-18/h2-9,12,21-22,25H,10-11,13-16,24H2,1H3,(H,26,28)/t21-,22-/m0/s1
InChIKeyNFKYPJAUVBYWAK-VXKWHMMOSA-N
XLogP1.58
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide (CID 143178302) is N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cccc(CN)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O.
What is the InChIKey of N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide?
The InChIKey is NFKYPJAUVBYWAK-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17(28)26-21(13-19-8-5-9-20(12-19)15-24)14-22-23(29)27(11-10-25-22)16-18-6-3-2-4-7-18/h2-9,12,21-22,25H,10-11,13-16,24H2,1H3,(H,26,28)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide?
N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide is sourced from PubChem (CID 143178302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).