CID 176716568

C28H34BNO3 — CID 176716568

IUPAC—
SMILES[B]C(=O)C1CCCC[C@@H]1C(=O)Nc1ccc(-c2cccc(OCC)c2C)c(CCC2CC2)c1
InChIInChI=1S/C28H34BNO3/c1-3-33-26-10-6-9-22(18(26)2)23-16-15-21(17-20(23)14-13-19-11-12-19)30-28(32)25-8-5-4-7-24(25)27(29)31/h6,9-10,15-17,19,24-25H,3-5,7-8,11-14H2,1-2H3,(H,30,32)/t24?,25-/m0/s1
InChIKeyAQXSNGNVLGFFRM-BBMPLOMVSA-N
MW443.40 g/mol
LogP5.84
Rot. Bonds9

About CID 176716568

CID 176716568 (PubChem CID 176716568) has the molecular formula C28H34BNO3 and a molecular weight of 443.40 g/mol.

Molecular Properties

Compound NameCID 176716568
PubChem CID176716568
Molecular FormulaC28H34BNO3
Molecular Weight443.40 g/mol
Exact Mass443.26
IUPAC Name—
SMILES[B]C(=O)C1CCCC[C@@H]1C(=O)Nc1ccc(-c2cccc(OCC)c2C)c(CCC2CC2)c1
InChIInChI=1S/C28H34BNO3/c1-3-33-26-10-6-9-22(18(26)2)23-16-15-21(17-20(23)14-13-19-11-12-19)30-28(32)25-8-5-4-7-24(25)27(29)31/h6,9-10,15-17,19,24-25H,3-5,7-8,11-14H2,1-2H3,(H,30,32)/t24?,25-/m0/s1
InChIKeyAQXSNGNVLGFFRM-BBMPLOMVSA-N
XLogP5.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716671
N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]cyclohexanecarboxamide
CID 176716608
(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane
CID 176716569
N-[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]cyclohexanecarboxamide
CID 176716581
N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
CID 176716670
trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716618
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716636
2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716567
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
2-amino-N-(3-chloro-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 64823768
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888

Frequently Asked Questions

What is the IUPAC name of CID 176716568?
The IUPAC name of CID 176716568 (CID 176716568) is not available.
What is the SMILES notation for CID 176716568?
The canonical SMILES for CID 176716568 is [B]C(=O)C1CCCC[C@@H]1C(=O)Nc1ccc(-c2cccc(OCC)c2C)c(CCC2CC2)c1.
What is the InChIKey of CID 176716568?
The InChIKey is AQXSNGNVLGFFRM-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H34BNO3/c1-3-33-26-10-6-9-22(18(26)2)23-16-15-21(17-20(23)14-13-19-11-12-19)30-28(32)25-8-5-4-7-24(25)27(29)31/h6,9-10,15-17,19,24-25H,3-5,7-8,11-14H2,1-2H3,(H,30,32)/t24?,25-/m0/s1.
What are the key properties of CID 176716568?
CID 176716568 has a molecular weight of 443.40 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176716568 is sourced from PubChem (CID 176716568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).