[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate

C25H32N4O4 — CID 155024934

IUPAC[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
SMILESCCC(=O)NC(Cc1ccc(COC(N)=O)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O4/c1-2-23(30)27-22(16-19-8-10-21(11-9-19)18-33-25(26)32)24(31)29-14-12-28(13-15-29)17-20-6-4-3-5-7-20/h3-11,22H,2,12-18H2,1H3,(H2,26,32)(H,27,30)
InChIKeySAWJJLFHJLREIA-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.06
Rot. Bonds9

About [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate

[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate (PubChem CID 155024934) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate.

Molecular Properties

Compound Name[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
PubChem CID155024934
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
SMILESCCC(=O)NC(Cc1ccc(COC(N)=O)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O4/c1-2-23(30)27-22(16-19-8-10-21(11-9-19)18-33-25(26)32)24(31)29-14-12-28(13-15-29)17-20-6-4-3-5-7-20/h3-11,22H,2,12-18H2,1H3,(H2,26,32)(H,27,30)
InChIKeySAWJJLFHJLREIA-UHFFFAOYSA-N
XLogP2.06
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982
N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618184
N-[3-[4-[[[2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155025089
[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid
CID 155025110
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate
CID 154618225
[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 90230348
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide
CID 176644561
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155025028
benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46432147

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate?
The IUPAC name of [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate (CID 155024934) is [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate.
What is the SMILES notation for [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate?
The canonical SMILES for [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate is CCC(=O)NC(Cc1ccc(COC(N)=O)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate?
The InChIKey is SAWJJLFHJLREIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-2-23(30)27-22(16-19-8-10-21(11-9-19)18-33-25(26)32)24(31)29-14-12-28(13-15-29)17-20-6-4-3-5-7-20/h3-11,22H,2,12-18H2,1H3,(H2,26,32)(H,27,30).
What are the key properties of [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate?
[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate has a molecular weight of 452.56 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate is sourced from PubChem (CID 155024934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).