[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone

C23H29NO3 — CID 56891115

IUPAC[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
SMILESCCCc1ccc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)cc1
InChIInChI=1S/C23H29NO3/c1-2-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22(26)24-15-3-13-23(27,17-25)14-16-24/h5-12,25,27H,2-4,13-17H2,1H3
InChIKeyMJDFWNLUAABMHJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.66
Rot. Bonds5

About [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone

[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone (PubChem CID 56891115) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
PubChem CID56891115
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
SMILESCCCc1ccc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)cc1
InChIInChI=1S/C23H29NO3/c1-2-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22(26)24-15-3-13-23(27,17-25)14-16-24/h5-12,25,27H,2-4,13-17H2,1H3
InChIKeyMJDFWNLUAABMHJ-UHFFFAOYSA-N
XLogP3.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 56901650
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)-(4-propylphenyl)methanone
CID 131648719
[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
CID 99972021
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
(4-cyclopropylidenepiperidin-1-yl)-(4-propylphenyl)methanone
CID 121186842
(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816607
methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
CID 126446740
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
CID 90648190

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone (CID 56891115) is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone is CCCc1ccc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)cc1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone?
The InChIKey is MJDFWNLUAABMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-2-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22(26)24-15-3-13-23(27,17-25)14-16-24/h5-12,25,27H,2-4,13-17H2,1H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone?
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone has a molecular weight of 367.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone is sourced from PubChem (CID 56891115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).