CID 90350135

C22H25BN2O4 — CID 90350135

IUPAC—
SMILES[B]CN(C(=O)C1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(OC)cc1
InChIInChI=1S/C22H25BN2O4/c1-28-20-9-7-19(8-10-20)25(16-23)21(26)18-11-13-24(14-12-18)22(27)29-15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3
InChIKeyCQKBHJJUKKCLOO-UHFFFAOYSA-N
MW392.26 g/mol
LogP3.20
Rot. Bonds6

About CID 90350135

CID 90350135 (PubChem CID 90350135) has the molecular formula C22H25BN2O4 and a molecular weight of 392.26 g/mol.

Molecular Properties

Compound NameCID 90350135
PubChem CID90350135
Molecular FormulaC22H25BN2O4
Molecular Weight392.26 g/mol
Exact Mass392.19
IUPAC Name—
SMILES[B]CN(C(=O)C1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(OC)cc1
InChIInChI=1S/C22H25BN2O4/c1-28-20-9-7-19(8-10-20)25(16-23)21(26)18-11-13-24(14-12-18)22(27)29-15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3
InChIKeyCQKBHJJUKKCLOO-UHFFFAOYSA-N
XLogP3.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 90350135 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

benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
2-(4-methoxy-N-(1-methoxycarbonylpiperidine-4-carbonyl)anilino)acetic acid
CID 20871784
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl 4-[3-methoxypropyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 60593292
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 87078162
4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine
CID 70034535
N-benzyl-N-(4-methoxyphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 134012078
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of CID 90350135?
The IUPAC name of CID 90350135 (CID 90350135) is not available.
What is the SMILES notation for CID 90350135?
The canonical SMILES for CID 90350135 is [B]CN(C(=O)C1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(OC)cc1.
What is the InChIKey of CID 90350135?
The InChIKey is CQKBHJJUKKCLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN2O4/c1-28-20-9-7-19(8-10-20)25(16-23)21(26)18-11-13-24(14-12-18)22(27)29-15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3.
What are the key properties of CID 90350135?
CID 90350135 has a molecular weight of 392.26 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90350135 is sourced from PubChem (CID 90350135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).