tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate

C23H34ClN5O5 — CID 67627432

IUPACtert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate
SMILES[H]/N=C(/N(C(=O)OC(C)(C)C)C(=O)c1ccc(CCl)cc1)N(C(=O)OC(C)(C)C)N1CCNCC1
InChIInChI=1S/C23H34ClN5O5/c1-22(2,3)33-20(31)28(18(30)17-9-7-16(15-24)8-10-17)19(25)29(21(32)34-23(4,5)6)27-13-11-26-12-14-27/h7-10,25-26H,11-15H2,1-6H3/b25-19-
InChIKeyHNVAMALQJVLMDJ-PLRJNAJWSA-N
MW496.01 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate

tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate (PubChem CID 67627432) has the molecular formula C23H34ClN5O5 and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate
PubChem CID67627432
Molecular FormulaC23H34ClN5O5
Molecular Weight496.01 g/mol
Exact Mass495.22
IUPAC Nametert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate
SMILES[H]/N=C(/N(C(=O)OC(C)(C)C)C(=O)c1ccc(CCl)cc1)N(C(=O)OC(C)(C)C)N1CCNCC1
InChIInChI=1S/C23H34ClN5O5/c1-22(2,3)33-20(31)28(18(30)17-9-7-16(15-24)8-10-17)19(25)29(21(32)34-23(4,5)6)27-13-11-26-12-14-27/h7-10,25-26H,11-15H2,1-6H3/b25-19-
InChIKeyHNVAMALQJVLMDJ-PLRJNAJWSA-N
XLogP3.79
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate (CID 67627432) is tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate is [H]/N=C(/N(C(=O)OC(C)(C)C)C(=O)c1ccc(CCl)cc1)N(C(=O)OC(C)(C)C)N1CCNCC1.
What is the InChIKey of tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate?
The InChIKey is HNVAMALQJVLMDJ-PLRJNAJWSA-N. The full InChI is InChI=1S/C23H34ClN5O5/c1-22(2,3)33-20(31)28(18(30)17-9-7-16(15-24)8-10-17)19(25)29(21(32)34-23(4,5)6)27-13-11-26-12-14-27/h7-10,25-26H,11-15H2,1-6H3/b25-19-.
What are the key properties of tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate?
tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate has a molecular weight of 496.01 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(chloromethyl)benzoyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-piperazin-1-ylcarbamimidoyl]carbamate is sourced from PubChem (CID 67627432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).