CID 71194269

C21H25BClN2O3 — CID 71194269

IUPAC—
SMILESC[B]c1ccc(CC(NC(=O)c2ccc(OC(C)C)c(Cl)c2)C(=O)NC)cc1
InChIInChI=1S/C21H25BClN2O3/c1-13(2)28-19-10-7-15(12-17(19)23)20(26)25-18(21(27)24-4)11-14-5-8-16(22-3)9-6-14/h5-10,12-13,18H,11H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyZTLJROCDCNRHDP-UHFFFAOYSA-N
MW399.71 g/mol
LogP2.59
Rot. Bonds8

About CID 71194269

CID 71194269 (PubChem CID 71194269) has the molecular formula C21H25BClN2O3 and a molecular weight of 399.71 g/mol.

Molecular Properties

Compound NameCID 71194269
PubChem CID71194269
Molecular FormulaC21H25BClN2O3
Molecular Weight399.71 g/mol
Exact Mass399.16
IUPAC Name—
SMILESC[B]c1ccc(CC(NC(=O)c2ccc(OC(C)C)c(Cl)c2)C(=O)NC)cc1
InChIInChI=1S/C21H25BClN2O3/c1-13(2)28-19-10-7-15(12-17(19)23)20(26)25-18(21(27)24-4)11-14-5-8-16(22-3)9-6-14/h5-10,12-13,18H,11H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyZTLJROCDCNRHDP-UHFFFAOYSA-N
XLogP2.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 163497823
acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate
CID 157465633
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094
3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
CID 118722742
(2S)-3-(4-bromophenyl)-2-[[(3-chloro-4-propan-2-yloxyphenyl)-hydroxymethyl]amino]-N-methylpropanamide
CID 147871098
(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid
CID 67277914
3-chloro-N-[1-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 163499493
3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 166398241
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
N-[3-(4-aminocyclohexyl)-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[3-[4-[(4-fluorobenzoyl)amino]cyclohexyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide;4-fluorobenzoyl chloride
CID 160721706

Frequently Asked Questions

What is the IUPAC name of CID 71194269?
The IUPAC name of CID 71194269 (CID 71194269) is not available.
What is the SMILES notation for CID 71194269?
The canonical SMILES for CID 71194269 is C[B]c1ccc(CC(NC(=O)c2ccc(OC(C)C)c(Cl)c2)C(=O)NC)cc1.
What is the InChIKey of CID 71194269?
The InChIKey is ZTLJROCDCNRHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BClN2O3/c1-13(2)28-19-10-7-15(12-17(19)23)20(26)25-18(21(27)24-4)11-14-5-8-16(22-3)9-6-14/h5-10,12-13,18H,11H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of CID 71194269?
CID 71194269 has a molecular weight of 399.71 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71194269 is sourced from PubChem (CID 71194269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).