benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H34N4O4 — CID 46432147

IUPACbenzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(CC)C(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H34N4O4/c1-3-28(4-2)26(33)30-17-15-29(16-18-30)24(31)23(19-21-11-7-5-8-12-21)27-25(32)34-20-22-13-9-6-10-14-22/h5-14,23H,3-4,15-20H2,1-2H3,(H,27,32)
InChIKeyQLNUJHDDOWSKDZ-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.13
Rot. Bonds8

About benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 46432147) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID46432147
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Namebenzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(CC)C(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H34N4O4/c1-3-28(4-2)26(33)30-17-15-29(16-18-30)24(31)23(19-21-11-7-5-8-12-21)27-25(32)34-20-22-13-9-6-10-14-22/h5-14,23H,3-4,15-20H2,1-2H3,(H,27,32)
InChIKeyQLNUJHDDOWSKDZ-UHFFFAOYSA-N
XLogP3.13
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74307056
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
CID 71267155
benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 121406852
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 46432147) is benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CCN(CC)C(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QLNUJHDDOWSKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-3-28(4-2)26(33)30-17-15-29(16-18-30)24(31)23(19-21-11-7-5-8-12-21)27-25(32)34-20-22-13-9-6-10-14-22/h5-14,23H,3-4,15-20H2,1-2H3,(H,27,32).
What are the key properties of benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 466.58 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 46432147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).