N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide

C22H27N3O3 — CID 119049830

IUPACN-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCOCc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-17-5-3-6-19(15-17)21(26)24-11-4-12-25(14-13-24)22(27)23-20-9-7-18(8-10-20)16-28-2/h3,5-10,15H,4,11-14,16H2,1-2H3,(H,23,27)
InChIKeyDSYBDURVUOFQLG-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.52
Rot. Bonds4

About N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide

N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 119049830) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID119049830
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCOCc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-17-5-3-6-19(15-17)21(26)24-11-4-12-25(14-13-24)22(27)23-20-9-7-18(8-10-20)16-28-2/h3,5-10,15H,4,11-14,16H2,1-2H3,(H,23,27)
InChIKeyDSYBDURVUOFQLG-UHFFFAOYSA-N
XLogP3.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
N-cyclopentyl-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 38217781
4-(3-methylbenzoyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 55738186
N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
CID 17198989
4-(3-aminobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765351
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406

Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide (CID 119049830) is N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide is COCc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1.
What is the InChIKey of N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is DSYBDURVUOFQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-17-5-3-6-19(15-17)21(26)24-11-4-12-25(14-13-24)22(27)23-20-9-7-18(8-10-20)16-28-2/h3,5-10,15H,4,11-14,16H2,1-2H3,(H,23,27).
What are the key properties of N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide?
N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethyl)phenyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119049830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).