CID 90325553

C22H26BN2O3 — CID 90325553

IUPAC—
SMILES[H]/N=C/O[B][C@@H](Cc1cccc(CCC=C)c1)C(=O)N(C)c1ccc(OC)cc1
InChIInChI=1S/C22H26BN2O3/c1-4-5-7-17-8-6-9-18(14-17)15-21(23-28-16-24)22(26)25(2)19-10-12-20(27-3)13-11-19/h4,6,8-14,16,21,24H,1,5,7,15H2,2-3H3/b24-16+/t21-/m0/s1
InChIKeyNNRCZKACJKUHHL-DOZBRYHWSA-N
MW377.27 g/mol
LogP4.05
Rot. Bonds11

About CID 90325553

CID 90325553 (PubChem CID 90325553) has the molecular formula C22H26BN2O3 and a molecular weight of 377.27 g/mol.

Molecular Properties

Compound NameCID 90325553
PubChem CID90325553
Molecular FormulaC22H26BN2O3
Molecular Weight377.27 g/mol
Exact Mass377.20
IUPAC Name—
SMILES[H]/N=C/O[B][C@@H](Cc1cccc(CCC=C)c1)C(=O)N(C)c1ccc(OC)cc1
InChIInChI=1S/C22H26BN2O3/c1-4-5-7-17-8-6-9-18(14-17)15-21(23-28-16-24)22(26)25(2)19-10-12-20(27-3)13-11-19/h4,6,8-14,16,21,24H,1,5,7,15H2,2-3H3/b24-16+/t21-/m0/s1
InChIKeyNNRCZKACJKUHHL-DOZBRYHWSA-N
XLogP4.05
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 160882534
CID 160882534
[(2S)-3-(3-ethenylphenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 90280491
N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide
CID 130286130
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
1-(3-methoxyphenyl)non-8-en-2-ol
CID 107008507
(2S)-2-amino-N-(4-ethoxyphenyl)-N-methyl-3-phenylpropanamide
CID 75513593
3,3-dibromo-N-(4-methoxyphenyl)-N,2-dimethylpropanamide
CID 102127116

Frequently Asked Questions

What is the IUPAC name of CID 90325553?
The IUPAC name of CID 90325553 (CID 90325553) is not available.
What is the SMILES notation for CID 90325553?
The canonical SMILES for CID 90325553 is [H]/N=C/O[B][C@@H](Cc1cccc(CCC=C)c1)C(=O)N(C)c1ccc(OC)cc1.
What is the InChIKey of CID 90325553?
The InChIKey is NNRCZKACJKUHHL-DOZBRYHWSA-N. The full InChI is InChI=1S/C22H26BN2O3/c1-4-5-7-17-8-6-9-18(14-17)15-21(23-28-16-24)22(26)25(2)19-10-12-20(27-3)13-11-19/h4,6,8-14,16,21,24H,1,5,7,15H2,2-3H3/b24-16+/t21-/m0/s1.
What are the key properties of CID 90325553?
CID 90325553 has a molecular weight of 377.27 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90325553 is sourced from PubChem (CID 90325553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).