N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide

C23H29N3O4 — CID 27124664

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1N1CCOCC1
InChIInChI=1S/C23H29N3O4/c1-25(16-18-5-2-3-6-20(18)26-9-13-28-14-10-26)17-23(27)24-19-7-8-21-22(15-19)30-12-4-11-29-21/h2-3,5-8,15H,4,9-14,16-17H2,1H3,(H,24,27)
InChIKeyHSZZWZIRORHEIE-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.76
Rot. Bonds6

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide (PubChem CID 27124664) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide
PubChem CID27124664
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1N1CCOCC1
InChIInChI=1S/C23H29N3O4/c1-25(16-18-5-2-3-6-20(18)26-9-13-28-14-10-26)17-23(27)24-19-7-8-21-22(15-19)30-12-4-11-29-21/h2-3,5-8,15H,4,9-14,16-17H2,1H3,(H,24,27)
InChIKeyHSZZWZIRORHEIE-UHFFFAOYSA-N
XLogP2.76
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyanophenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide
CID 17494196
2-[methyl-[(2-methylphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592084
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide;hydrochloride
CID 171667504
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 4818793
N-(2-ethoxyphenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide
CID 26381318
N-(1,3-benzodioxol-5-yl)-N'-(2-morpholin-4-ylphenyl)propanediamide
CID 108956531
2-[[2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 26029859
N-(2,6-dimethylphenyl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]acetamide
CID 17498094
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide
CID 24594996
2-[methyl-[(2-phenoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 17424105
2-[(2,5-dimethylphenyl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592750
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide (CID 27124664) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide is CN(CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1N1CCOCC1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide?
The InChIKey is HSZZWZIRORHEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-25(16-18-5-2-3-6-20(18)26-9-13-28-14-10-26)17-23(27)24-19-7-8-21-22(15-19)30-12-4-11-29-21/h2-3,5-8,15H,4,9-14,16-17H2,1H3,(H,24,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide has a molecular weight of 411.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 27124664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).