tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

C20H28ClN3O5 — CID 108543115

IUPACtert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28ClN3O5/c1-20(2,3)29-19(27)22-13-17(25)23-8-5-9-24(11-10-23)18(26)15-12-14(21)6-7-16(15)28-4/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,27)
InChIKeyHKKLTCMMICKAHZ-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108543115) has the molecular formula C20H28ClN3O5 and a molecular weight of 425.91 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108543115
Molecular FormulaC20H28ClN3O5
Molecular Weight425.91 g/mol
Exact Mass425.17
IUPAC Nametert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28ClN3O5/c1-20(2,3)29-19(27)22-13-17(25)23-8-5-9-24(11-10-23)18(26)15-12-14(21)6-7-16(15)28-4/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,27)
InChIKeyHKKLTCMMICKAHZ-UHFFFAOYSA-N
XLogP2.55
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108546184
tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
CID 108532803
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 59559647
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916182
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546040
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108543115) is tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HKKLTCMMICKAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O5/c1-20(2,3)29-19(27)22-13-17(25)23-8-5-9-24(11-10-23)18(26)15-12-14(21)6-7-16(15)28-4/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 425.91 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108543115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).