1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone

C24H24N2O3 — CID 108547203

IUPAC1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C24H24N2O3/c27-23(18-29-20-10-2-1-3-11-20)25-14-7-15-26(17-16-25)24(28)22-13-6-9-19-8-4-5-12-21(19)22/h1-6,8-13H,7,14-18H2
InChIKeySVAPQANWXKZXQD-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone

1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone (PubChem CID 108547203) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
PubChem CID108547203
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C24H24N2O3/c27-23(18-29-20-10-2-1-3-11-20)25-14-7-15-26(17-16-25)24(28)22-13-6-9-19-8-4-5-12-21(19)22/h1-6,8-13H,7,14-18H2
InChIKeySVAPQANWXKZXQD-UHFFFAOYSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535864
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
CID 2050442
2-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]phenoxy]acetic acid
CID 22399413
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
2-chloro-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108569251
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720

Frequently Asked Questions

What is the IUPAC name of 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone (CID 108547203) is 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The InChIKey is SVAPQANWXKZXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-23(18-29-20-10-2-1-3-11-20)25-14-7-15-26(17-16-25)24(28)22-13-6-9-19-8-4-5-12-21(19)22/h1-6,8-13H,7,14-18H2.
What are the key properties of 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone has a molecular weight of 388.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 108547203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).