N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide

C23H30N4O5 — CID 71829736

IUPACN-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
SMILESCOc1cc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30N4O5/c1-16(22(28)25-17-14-19(30-2)21(32-4)20(15-17)31-3)24-23(29)27-12-10-26(11-13-27)18-8-6-5-7-9-18/h5-9,14-16H,10-13H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyBFXHJSUVYIVXKW-INIZCTEOSA-N
MW442.52 g/mol
LogP2.57
Rot. Bonds7

About N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide

N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 71829736) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
PubChem CID71829736
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC NameN-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
SMILESCOc1cc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30N4O5/c1-16(22(28)25-17-14-19(30-2)21(32-4)20(15-17)31-3)24-23(29)27-12-10-26(11-13-27)18-8-6-5-7-9-18/h5-9,14-16H,10-13H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyBFXHJSUVYIVXKW-INIZCTEOSA-N
XLogP2.57
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897814
N-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395003
4-(3-methylphenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866738
N-[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 96564267
4-(4-fluorophenyl)-N-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 95395014
2-(4-phenylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2653964
N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395341
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53370060
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-phenylpiperazine-1-carboxamide
CID 51291225
N-[(2R)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95394943
N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52902639
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylpiperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide (CID 71829736) is N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide is COc1cc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is BFXHJSUVYIVXKW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-16(22(28)25-17-14-19(30-2)21(32-4)20(15-17)31-3)24-23(29)27-12-10-26(11-13-27)18-8-6-5-7-9-18/h5-9,14-16H,10-13H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide?
N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 71829736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).