N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide

C21H24BrNO2 — CID 86901490

IUPACN-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide
SMILESO=C(NCCCc1cccc(Br)c1)C1CCCOC1c1ccccc1
InChIInChI=1S/C21H24BrNO2/c22-18-11-4-7-16(15-18)8-5-13-23-21(24)19-12-6-14-25-20(19)17-9-2-1-3-10-17/h1-4,7,9-11,15,19-20H,5-6,8,12-14H2,(H,23,24)
InChIKeyBFFKLCXYNZEVJZ-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.67
Rot. Bonds6

About N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide

N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide (PubChem CID 86901490) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide
PubChem CID86901490
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC NameN-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide
SMILESO=C(NCCCc1cccc(Br)c1)C1CCCOC1c1ccccc1
InChIInChI=1S/C21H24BrNO2/c22-18-11-4-7-16(15-18)8-5-13-23-21(24)19-12-6-14-25-20(19)17-9-2-1-3-10-17/h1-4,7,9-11,15,19-20H,5-6,8,12-14H2,(H,23,24)
InChIKeyBFFKLCXYNZEVJZ-UHFFFAOYSA-N
XLogP4.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-phenyloxane-3-carbonyl)amino]pentanoic acid
CID 119235243
N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride
CID 119548045
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 2165135
N-(2-amino-2-cyclopropylethyl)-2-phenyloxane-3-carboxamide
CID 115301019
2-amino-N-(3-phenylpropyl)cyclopentane-1-carboxamide
CID 64823369
3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
CID 119252582
(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-phenyloxane-3-carboxamide
CID 94661285
2-methyl-5-[[[(2R,3R)-2-phenyloxane-3-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 125148950
2-phenyl-N-(piperidin-3-ylmethyl)oxane-3-carboxamide
CID 119461037

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide?
The IUPAC name of N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide (CID 86901490) is N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide.
What is the SMILES notation for N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide?
The canonical SMILES for N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide is O=C(NCCCc1cccc(Br)c1)C1CCCOC1c1ccccc1.
What is the InChIKey of N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide?
The InChIKey is BFFKLCXYNZEVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c22-18-11-4-7-16(15-18)8-5-13-23-21(24)19-12-6-14-25-20(19)17-9-2-1-3-10-17/h1-4,7,9-11,15,19-20H,5-6,8,12-14H2,(H,23,24).
What are the key properties of N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide?
N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide has a molecular weight of 402.33 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide is sourced from PubChem (CID 86901490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).