1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone

C19H29N3O3 — CID 86284739

IUPAC1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C2CCN(c3ccccc3)CC2)CC(O)C1
InChIInChI=1S/C19H29N3O3/c1-25-15-19(24)22-12-11-21(13-18(23)14-22)17-7-9-20(10-8-17)16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3
InChIKeyDDMSMIZCEZXRQE-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.81
Rot. Bonds4

About 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone

1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 86284739) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID86284739
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C2CCN(c3ccccc3)CC2)CC(O)C1
InChIInChI=1S/C19H29N3O3/c1-25-15-19(24)22-12-11-21(13-18(23)14-22)17-7-9-20(10-8-17)16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3
InChIKeyDDMSMIZCEZXRQE-UHFFFAOYSA-N
XLogP0.81
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(3-chlorophenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 72929272
3-methoxy-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 26405812
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-[1-(1-phenylpiperidin-4-yl)azetidin-3-yl]acetic acid
CID 106821074
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113079057
1-[4-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 28957439
N-methyl-1-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]methanamine
CID 104973734
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 26335358

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 86284739) is 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C2CCN(c3ccccc3)CC2)CC(O)C1.
What is the InChIKey of 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is DDMSMIZCEZXRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-25-15-19(24)22-12-11-21(13-18(23)14-22)17-7-9-20(10-8-17)16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3.
What are the key properties of 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 347.46 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-(1-phenylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 86284739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).