[4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone

C28H31BN2O3 — CID 163696376

IUPAC[4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
SMILESCC1(C)OB(O)c2cc(-c3cccc(C(=O)N4CCC(=C5C=CC=C(CN)C5)CC4)c3)ccc21
InChIInChI=1S/C28H31BN2O3/c1-28(2)25-10-9-23(17-26(25)29(33)34-28)22-7-4-8-24(16-22)27(32)31-13-11-20(12-14-31)21-6-3-5-19(15-21)18-30/h3-10,16-17,33H,11-15,18,30H2,1-2H3
InChIKeyJXICRIWAPRAECS-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.68
Rot. Bonds3

About [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone

[4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone (PubChem CID 163696376) has the molecular formula C28H31BN2O3 and a molecular weight of 454.38 g/mol. Its IUPAC name is [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
PubChem CID163696376
Molecular FormulaC28H31BN2O3
Molecular Weight454.38 g/mol
Exact Mass454.24
IUPAC Name[4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
SMILESCC1(C)OB(O)c2cc(-c3cccc(C(=O)N4CCC(=C5C=CC=C(CN)C5)CC4)c3)ccc21
InChIInChI=1S/C28H31BN2O3/c1-28(2)25-10-9-23(17-26(25)29(33)34-28)22-7-4-8-24(16-22)27(32)31-13-11-20(12-14-31)21-6-3-5-19(15-21)18-30/h3-10,16-17,33H,11-15,18,30H2,1-2H3
InChIKeyJXICRIWAPRAECS-UHFFFAOYSA-N
XLogP3.68
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone with MolForge

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
CID 90274526
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
[3-(aminomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63157358
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
CID 126484493
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetic acid
CID 74892517
(1-methylpyrrol-3-yl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110803225
4-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 126484492
[3-(4-ethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 162660899
[3-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 53218719

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone?
The IUPAC name of [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone (CID 163696376) is [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone is CC1(C)OB(O)c2cc(-c3cccc(C(=O)N4CCC(=C5C=CC=C(CN)C5)CC4)c3)ccc21.
What is the InChIKey of [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone?
The InChIKey is JXICRIWAPRAECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BN2O3/c1-28(2)25-10-9-23(17-26(25)29(33)34-28)22-7-4-8-24(16-22)27(32)31-13-11-20(12-14-31)21-6-3-5-19(15-21)18-30/h3-10,16-17,33H,11-15,18,30H2,1-2H3.
What are the key properties of [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone?
[4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone has a molecular weight of 454.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone is sourced from PubChem (CID 163696376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).