phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone

C22H28N2O2 — CID 138387446

IUPACphenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCN(CCCOCc2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c25-22(21-11-5-2-6-12-21)24-15-7-13-23(16-17-24)14-8-18-26-19-20-9-3-1-4-10-20/h1-6,9-12H,7-8,13-19H2
InChIKeyCVJPMIDGYWLYPY-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.44
Rot. Bonds7

About phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone

phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 138387446) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
PubChem CID138387446
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Namephenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCN(CCCOCc2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c25-22(21-11-5-2-6-12-21)24-15-7-13-23(16-17-24)14-8-18-26-19-20-9-3-1-4-10-20/h1-6,9-12H,7-8,13-19H2
InChIKeyCVJPMIDGYWLYPY-UHFFFAOYSA-N
XLogP3.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 137336558
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
4-(3-phenylmethoxypropyl)-1,4-thiazinane 1-oxide
CID 24728036
(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 134813184
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone (CID 138387446) is phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1)N1CCCN(CCCOCc2ccccc2)CC1.
What is the InChIKey of phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CVJPMIDGYWLYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-22(21-11-5-2-6-12-21)24-15-7-13-23(16-17-24)14-8-18-26-19-20-9-3-1-4-10-20/h1-6,9-12H,7-8,13-19H2.
What are the key properties of phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone?
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138387446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).