[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone

C27H36N2O4 — CID 4981271

IUPAC[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
SMILESCCCCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2OCCCC)CC1
InChIInChI=1S/C27H36N2O4/c1-3-5-20-32-24-14-9-7-12-22(24)26(30)28-16-11-17-29(19-18-28)27(31)23-13-8-10-15-25(23)33-21-6-4-2/h7-10,12-15H,3-6,11,16-21H2,1-2H3
InChIKeyBXDMGNLJIKZRLR-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.03
Rot. Bonds10

About [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone

[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone (PubChem CID 4981271) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
PubChem CID4981271
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
SMILESCCCCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2OCCCC)CC1
InChIInChI=1S/C27H36N2O4/c1-3-5-20-32-24-14-9-7-12-22(24)26(30)28-16-11-17-29(19-18-28)27(31)23-13-8-10-15-25(23)33-21-6-4-2/h7-10,12-15H,3-6,11,16-21H2,1-2H3
InChIKeyBXDMGNLJIKZRLR-UHFFFAOYSA-N
XLogP5.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
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-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70745468
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
[2-(2-methoxyethoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 51124620
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
(2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
CID 56747964
azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954316
2-butoxybenzoic acid;carbonic acid
CID 137455653
1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone
CID 134039062
2-butoxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4941081
N-[4-(azepane-1-carbonyl)phenyl]-2-hexoxybenzamide
CID 17199073
2-hexoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167542

Frequently Asked Questions

What is the IUPAC name of [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone?
The IUPAC name of [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone (CID 4981271) is [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone.
What is the SMILES notation for [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone?
The canonical SMILES for [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone is CCCCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2OCCCC)CC1.
What is the InChIKey of [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone?
The InChIKey is BXDMGNLJIKZRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-3-5-20-32-24-14-9-7-12-22(24)26(30)28-16-11-17-29(19-18-28)27(31)23-13-8-10-15-25(23)33-21-6-4-2/h7-10,12-15H,3-6,11,16-21H2,1-2H3.
What are the key properties of [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone?
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone has a molecular weight of 452.60 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone is sourced from PubChem (CID 4981271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).