N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C22H30BN3O4 — CID 11603953

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C22H30BN3O4/c1-20(2)21(3,4)30-23(29-20)17-10-8-16(9-11-17)18(27)26-22(12-6-5-7-13-22)19(28)25-15-14-24/h8-11H,5-7,12-13,15H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyPBFPMQPGSGVNSO-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.06
Rot. Bonds5

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 11603953) has the molecular formula C22H30BN3O4 and a molecular weight of 411.31 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID11603953
Molecular FormulaC22H30BN3O4
Molecular Weight411.31 g/mol
Exact Mass411.23
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C22H30BN3O4/c1-20(2)21(3,4)30-23(29-20)17-10-8-16(9-11-17)18(27)26-22(12-6-5-7-13-22)19(28)25-15-14-24/h8-11H,5-7,12-13,15H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyPBFPMQPGSGVNSO-UHFFFAOYSA-N
XLogP2.06
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
(Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide
CID 161432443
2-amino-4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 91885636
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
CID 87953719
dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 123357052
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
9H-fluoren-9-ylmethyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate
CID 87708365
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
CID 75486688
1-[(4-cyanobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24705520

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 11603953) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)OC1(C)C.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is PBFPMQPGSGVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN3O4/c1-20(2)21(3,4)30-23(29-20)17-10-8-16(9-11-17)18(27)26-22(12-6-5-7-13-22)19(28)25-15-14-24/h8-11H,5-7,12-13,15H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 411.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 11603953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).