2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate

C23H29N3O3 — CID 6100507

IUPAC2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1C
InChIInChI=1S/C23H29N3O3/c1-18-8-9-21(16-19(18)2)24-23(28)29-15-14-26-13-12-25(11-10-22(26)27)17-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3,(H,24,28)
InChIKeyRFSBKVYHKLYBOE-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate

2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate (PubChem CID 6100507) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate.

Molecular Properties

Compound Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate
PubChem CID6100507
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1C
InChIInChI=1S/C23H29N3O3/c1-18-8-9-21(16-19(18)2)24-23(28)29-15-14-26-13-12-25(11-10-22(26)27)17-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3,(H,24,28)
InChIKeyRFSBKVYHKLYBOE-UHFFFAOYSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tiracizine
CID 71264
Carbamic acid, (10,11-dihydro-5-(3-(4-morpholinyl)-1-oxopropyl)-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 1129899
ethyl (5-(diethylglycyl)-10,11-dihydro-5H-dibenzo(b,f)azepin-3-yl)carbamate
CID 969470
N-(3,4-dimethylphenyl)-3-morpholin-4-ylpropanamide
CID 740682
Carbamic acid, (5-(3-(diethylamino)-1-oxopropyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 1129900
N-(3,4-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 856321
Ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 719559
methyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1212773
Carbamic acid, (5-(3-(diethylamino)-1-oxopropyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, methyl ester
CID 1211271
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate
CID 6096742
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate
CID 6100460
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3-chlorophenyl)carbamate
CID 6100468

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate?
The IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate (CID 6100507) is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate.
What is the SMILES notation for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate?
The canonical SMILES for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate is Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1C.
What is the InChIKey of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate?
The InChIKey is RFSBKVYHKLYBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18-8-9-21(16-19(18)2)24-23(28)29-15-14-26-13-12-25(11-10-22(26)27)17-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3,(H,24,28).
What are the key properties of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate?
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate has a molecular weight of 395.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,4-dimethylphenyl)carbamate is sourced from PubChem (CID 6100507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).