4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C26H35N3O4 — CID 30953662

IUPAC4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-3-4-18-33-24-12-8-22(9-13-24)26(31)27-19-25(30)29-15-5-14-28(16-17-29)20-21-6-10-23(32-2)11-7-21/h6-13H,3-5,14-20H2,1-2H3,(H,27,31)
InChIKeyUDSPTPAFNQQSJD-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.34
Rot. Bonds10

About 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 30953662) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID30953662
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-3-4-18-33-24-12-8-22(9-13-24)26(31)27-19-25(30)29-15-5-14-28(16-17-29)20-21-6-10-23(32-2)11-7-21/h6-13H,3-5,14-20H2,1-2H3,(H,27,31)
InChIKeyUDSPTPAFNQQSJD-UHFFFAOYSA-N
XLogP3.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 38321399
4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide
CID 24620157
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 46422165
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
4-butoxy-N-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]benzamide
CID 2544715
4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042207
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one
CID 110398877
4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-phenoxybenzamide
CID 27671405
4-ethoxy-N-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 9105801

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 30953662) is 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is UDSPTPAFNQQSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-3-4-18-33-24-12-8-22(9-13-24)26(31)27-19-25(30)29-15-5-14-28(16-17-29)20-21-6-10-23(32-2)11-7-21/h6-13H,3-5,14-20H2,1-2H3,(H,27,31).
What are the key properties of 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 453.58 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 30953662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).