N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide

C19H29N3O3 — CID 110813376

IUPACN-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C)cc1C(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O3/c1-14-7-8-16(25-5)15(13-14)17(23)21-9-6-10-22(12-11-21)18(24)20-19(2,3)4/h7-8,13H,6,9-12H2,1-5H3,(H,20,24)
InChIKeyNXAHFWFJPFKYNA-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.66
Rot. Bonds2

About N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide

N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 110813376) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID110813376
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C)cc1C(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O3/c1-14-7-8-16(25-5)15(13-14)17(23)21-9-6-10-22(12-11-21)18(24)20-19(2,3)4/h7-8,13H,6,9-12H2,1-5H3,(H,20,24)
InChIKeyNXAHFWFJPFKYNA-UHFFFAOYSA-N
XLogP2.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-(5-ethyl-2-methoxybenzoyl)piperazine-1-carboxamide
CID 110812489
4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110813373
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
cyclohexyl-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110801029
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31363177
1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51211834
4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810350
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882718
4-(5-tert-butyl-2-methoxybenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812357
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide (CID 110813376) is N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide is COc1ccc(C)cc1C(=O)N1CCCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NXAHFWFJPFKYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14-7-8-16(25-5)15(13-14)17(23)21-9-6-10-22(12-11-21)18(24)20-19(2,3)4/h7-8,13H,6,9-12H2,1-5H3,(H,20,24).
What are the key properties of N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).