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

C22H24ClN3O4 — CID 20716036

IUPACbenzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)N1CCN(C(=O)Cl)CC1)OCc1ccccc1
InChIInChI=1S/C22H24ClN3O4/c23-21(28)26-13-11-25(12-14-26)20(27)19(15-17-7-3-1-4-8-17)24-22(29)30-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,24,29)
InChIKeyROLDEXQPJWPTLU-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.03
Rot. Bonds6

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

benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 20716036) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID20716036
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Namebenzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)N1CCN(C(=O)Cl)CC1)OCc1ccccc1
InChIInChI=1S/C22H24ClN3O4/c23-21(28)26-13-11-25(12-14-26)20(27)19(15-17-7-3-1-4-8-17)24-22(29)30-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,24,29)
InChIKeyROLDEXQPJWPTLU-UHFFFAOYSA-N
XLogP3.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46432147
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
[4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate
CID 45269699
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
CID 71267155
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 20716036) is benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(=O)N1CCN(C(=O)Cl)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ROLDEXQPJWPTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c23-21(28)26-13-11-25(12-14-26)20(27)19(15-17-7-3-1-4-8-17)24-22(29)30-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,24,29).
What are the key properties of benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 429.90 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 20716036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).