[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone

C20H32N2O3 — CID 134701383

IUPAC[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(CCCCCCO)CC2)c(C)c1
InChIInChI=1S/C20H32N2O3/c1-17-16-18(25-2)8-9-19(17)20(24)22-12-7-11-21(13-14-22)10-5-3-4-6-15-23/h8-9,16,23H,3-7,10-15H2,1-2H3
InChIKeyIDDPEOKQMHZMEI-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.70
Rot. Bonds8

About [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone

[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone (PubChem CID 134701383) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
PubChem CID134701383
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(CCCCCCO)CC2)c(C)c1
InChIInChI=1S/C20H32N2O3/c1-17-16-18(25-2)8-9-19(17)20(24)22-12-7-11-21(13-14-22)10-5-3-4-6-15-23/h8-9,16,23H,3-7,10-15H2,1-2H3
InChIKeyIDDPEOKQMHZMEI-UHFFFAOYSA-N
XLogP2.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 63308508
[4-(3-hydroxypropyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 82090858
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308395
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
(3-fluoro-4-methylphenyl)-[4-(5-hydroxypentyl)piperazin-1-yl]methanone
CID 110923840
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111463007
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976

Frequently Asked Questions

What is the IUPAC name of [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The IUPAC name of [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone (CID 134701383) is [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The canonical SMILES for [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone is COc1ccc(C(=O)N2CCCN(CCCCCCO)CC2)c(C)c1.
What is the InChIKey of [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The InChIKey is IDDPEOKQMHZMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-17-16-18(25-2)8-9-19(17)20(24)22-12-7-11-21(13-14-22)10-5-3-4-6-15-23/h8-9,16,23H,3-7,10-15H2,1-2H3.
What are the key properties of [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone?
[4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone has a molecular weight of 348.49 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-hydroxyhexyl)-1,4-diazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 134701383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).