benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C28H38BN3O4 — CID 170813675

IUPACbenzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCN1CCN(c2ccc(C=C(CNC(=O)OCc3ccccc3)B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C28H38BN3O4/c1-27(2)28(3,4)36-29(35-27)24(20-30-26(33)34-21-23-9-7-6-8-10-23)19-22-11-13-25(14-12-22)32-17-15-31(5)16-18-32/h6-14,19H,15-18,20-21H2,1-5H3,(H,30,33)
InChIKeyXGQZLAWXDBJDLH-UHFFFAOYSA-N
MW491.44 g/mol
LogP4.38
Rot. Bonds7

About benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813675) has the molecular formula C28H38BN3O4 and a molecular weight of 491.44 g/mol. Its IUPAC name is benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813675
Molecular FormulaC28H38BN3O4
Molecular Weight491.44 g/mol
Exact Mass491.30
IUPAC Namebenzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCN1CCN(c2ccc(C=C(CNC(=O)OCc3ccccc3)B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C28H38BN3O4/c1-27(2)28(3,4)36-29(35-27)24(20-30-26(33)34-21-23-9-7-6-8-10-23)19-22-11-13-25(14-12-22)32-17-15-31(5)16-18-32/h6-14,19H,15-18,20-21H2,1-5H3,(H,30,33)
InChIKeyXGQZLAWXDBJDLH-UHFFFAOYSA-N
XLogP4.38
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoate
CID 170813583
benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813355
benzyl N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471
benzyl N-[3-(6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812314
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylic acid
CID 170812428
5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid
CID 170812478
benzyl N-[3-(3-bromo-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813779
benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812782
5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 170813556
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813675) is benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CN1CCN(c2ccc(C=C(CNC(=O)OCc3ccccc3)B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is XGQZLAWXDBJDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BN3O4/c1-27(2)28(3,4)36-29(35-27)24(20-30-26(33)34-21-23-9-7-6-8-10-23)19-22-11-13-25(14-12-22)32-17-15-31(5)16-18-32/h6-14,19H,15-18,20-21H2,1-5H3,(H,30,33).
What are the key properties of benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 491.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).