[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid

C15H25BN2O3 — CID 11558369

IUPAC[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(B(O)O)c1
InChIInChI=1S/C15H25BN2O3/c1-3-4-5-6-7-11-17-15(19)18(2)14-10-8-9-13(12-14)16(20)21/h8-10,12,20-21H,3-7,11H2,1-2H3,(H,17,19)
InChIKeyPIIAVDUOUINDAN-UHFFFAOYSA-N
MW292.19 g/mol
LogP1.48
Rot. Bonds8

About [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid

[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid (PubChem CID 11558369) has the molecular formula C15H25BN2O3 and a molecular weight of 292.19 g/mol. Its IUPAC name is [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid
PubChem CID11558369
Molecular FormulaC15H25BN2O3
Molecular Weight292.19 g/mol
Exact Mass292.20
IUPAC Name[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(B(O)O)c1
InChIInChI=1S/C15H25BN2O3/c1-3-4-5-6-7-11-17-15(19)18(2)14-10-8-9-13(12-14)16(20)21/h8-10,12,20-21H,3-7,11H2,1-2H3,(H,17,19)
InChIKeyPIIAVDUOUINDAN-UHFFFAOYSA-N
XLogP1.48
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[butylcarbamoyl(methyl)amino]phenyl]boronic acid
CID 11673237
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
1-(3-hydroxyphenyl)-1-methyl-3-propylurea
CID 107734166
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
6-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107737234
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
[3-(octylamino)phenyl]boronic acid
CID 70041370
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940

Frequently Asked Questions

What is the IUPAC name of [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid?
The IUPAC name of [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid (CID 11558369) is [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid.
What is the SMILES notation for [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid?
The canonical SMILES for [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid is CCCCCCCNC(=O)N(C)c1cccc(B(O)O)c1.
What is the InChIKey of [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid?
The InChIKey is PIIAVDUOUINDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O3/c1-3-4-5-6-7-11-17-15(19)18(2)14-10-8-9-13(12-14)16(20)21/h8-10,12,20-21H,3-7,11H2,1-2H3,(H,17,19).
What are the key properties of [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid?
[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid has a molecular weight of 292.19 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid is sourced from PubChem (CID 11558369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).