CID 88958591

C19H21BN3O3- — CID 88958591

IUPAC—
SMILES[B]c1ccc(NC(=O)c2cc(N([O-])O)ccc2N2CCC(C)CC2)cc1
InChIInChI=1S/C19H21BN3O3/c1-13-8-10-22(11-9-13)18-7-6-16(23(25)26)12-17(18)19(24)21-15-4-2-14(20)3-5-15/h2-7,12-13,25H,8-11H2,1H3,(H,21,24)/q-1
InChIKeyVPPBVACEFJRVLT-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.66
Rot. Bonds4

About CID 88958591

CID 88958591 (PubChem CID 88958591) has the molecular formula C19H21BN3O3- and a molecular weight of 350.21 g/mol.

Molecular Properties

Compound NameCID 88958591
PubChem CID88958591
Molecular FormulaC19H21BN3O3-
Molecular Weight350.21 g/mol
Exact Mass350.17
IUPAC Name—
SMILES[B]c1ccc(NC(=O)c2cc(N([O-])O)ccc2N2CCC(C)CC2)cc1
InChIInChI=1S/C19H21BN3O3/c1-13-8-10-22(11-9-13)18-7-6-16(23(25)26)12-17(18)19(24)21-15-4-2-14(20)3-5-15/h2-7,12-13,25H,8-11H2,1H3,(H,21,24)/q-1
InChIKeyVPPBVACEFJRVLT-UHFFFAOYSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
5-acetamido-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 42757156
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807328
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 38333011
5-[(2-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 1063277
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
2-methyl-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066450
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
5-(tert-butylcarbamoylamino)-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 42751555

Frequently Asked Questions

What is the IUPAC name of CID 88958591?
The IUPAC name of CID 88958591 (CID 88958591) is not available.
What is the SMILES notation for CID 88958591?
The canonical SMILES for CID 88958591 is [B]c1ccc(NC(=O)c2cc(N([O-])O)ccc2N2CCC(C)CC2)cc1.
What is the InChIKey of CID 88958591?
The InChIKey is VPPBVACEFJRVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN3O3/c1-13-8-10-22(11-9-13)18-7-6-16(23(25)26)12-17(18)19(24)21-15-4-2-14(20)3-5-15/h2-7,12-13,25H,8-11H2,1H3,(H,21,24)/q-1.
What are the key properties of CID 88958591?
CID 88958591 has a molecular weight of 350.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88958591 is sourced from PubChem (CID 88958591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).