[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone

C23H35N3O3 — CID 110220018

IUPAC[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCOc1ccc(N2CCCN(CC3CCN(C(=O)C4CCCO4)CC3)CC2)cc1
InChIInChI=1S/C23H35N3O3/c1-28-21-7-5-20(6-8-21)25-12-3-11-24(15-16-25)18-19-9-13-26(14-10-19)23(27)22-4-2-17-29-22/h5-8,19,22H,2-4,9-18H2,1H3
InChIKeyLPCHNMCHFBSYPN-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.62
Rot. Bonds5

About [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone

[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 110220018) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
PubChem CID110220018
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCOc1ccc(N2CCCN(CC3CCN(C(=O)C4CCCO4)CC3)CC2)cc1
InChIInChI=1S/C23H35N3O3/c1-28-21-7-5-20(6-8-21)25-12-3-11-24(15-16-25)18-19-9-13-26(14-10-19)23(27)22-4-2-17-29-22/h5-8,19,22H,2-4,9-18H2,1H3
InChIKeyLPCHNMCHFBSYPN-UHFFFAOYSA-N
XLogP2.62
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
oxolan-2-yl-[4-(4-phenoxyphenyl)piperazin-1-yl]methanone
CID 110662200
[4-(4-hydroxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47098482
1-[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110220020
N-methoxy-N-[1-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 91602871
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
CID 113182712
[4-(4-methoxyphenyl)piperazin-1-yl]-[(2S)-morpholin-2-yl]methanone
CID 99941257
1-(oxolane-2-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 113008118
N-[4-[4-(oxolane-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 113078283
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone (CID 110220018) is [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone is COc1ccc(N2CCCN(CC3CCN(C(=O)C4CCCO4)CC3)CC2)cc1.
What is the InChIKey of [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is LPCHNMCHFBSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-28-21-7-5-20(6-8-21)25-12-3-11-24(15-16-25)18-19-9-13-26(14-10-19)23(27)22-4-2-17-29-22/h5-8,19,22H,2-4,9-18H2,1H3.
What are the key properties of [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 401.55 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 110220018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).