4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one

C27H30N2O3 — CID 108547065

IUPAC4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C27H30N2O3/c1-21-9-2-5-14-25(21)32-20-7-15-26(30)28-16-8-17-29(19-18-28)27(31)24-13-6-11-22-10-3-4-12-23(22)24/h2-6,9-14H,7-8,15-20H2,1H3
InChIKeyDEBWRFXXVMBUCW-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.68
Rot. Bonds6

About 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one

4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108547065) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108547065
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C27H30N2O3/c1-21-9-2-5-14-25(21)32-20-7-15-26(30)28-16-8-17-29(19-18-28)27(31)24-13-6-11-22-10-3-4-12-23(22)24/h2-6,9-14H,7-8,15-20H2,1H3
InChIKeyDEBWRFXXVMBUCW-UHFFFAOYSA-N
XLogP4.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.68
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-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547102
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
3-methoxy-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]propan-1-one
CID 108536410
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
4-chloro-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]butan-1-one
CID 108569239
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
3-(4-methylphenyl)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547207
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 55918821
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 108547065) is 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one is Cc1ccccc1OCCCC(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is DEBWRFXXVMBUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-21-9-2-5-14-25(21)32-20-7-15-26(30)28-16-8-17-29(19-18-28)27(31)24-13-6-11-22-10-3-4-12-23(22)24/h2-6,9-14H,7-8,15-20H2,1H3.
What are the key properties of 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 430.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108547065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).