tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate

C21H32N4O4 — CID 55641535

IUPACtert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2cccc(NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C21H32N4O4/c1-21(2,3)29-20(28)22-17-9-6-8-16(14-17)19(27)25-11-7-10-24(12-13-25)15-18(26)23(4)5/h6,8-9,14H,7,10-13,15H2,1-5H3,(H,22,28)
InChIKeyAGWJPIVXLUJTJR-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate

tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate (PubChem CID 55641535) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate
PubChem CID55641535
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nametert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2cccc(NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C21H32N4O4/c1-21(2,3)29-20(28)22-17-9-6-8-16(14-17)19(27)25-11-7-10-24(12-13-25)15-18(26)23(4)5/h6,8-9,14H,7,10-13,15H2,1-5H3,(H,22,28)
InChIKeyAGWJPIVXLUJTJR-UHFFFAOYSA-N
XLogP2.27
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 24540087
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tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
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tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
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tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
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tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
CID 35368095
tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
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tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 60552319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate (CID 55641535) is tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate is CN(C)C(=O)CN1CCCN(C(=O)c2cccc(NC(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate?
The InChIKey is AGWJPIVXLUJTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-21(2,3)29-20(28)22-17-9-6-8-16(14-17)19(27)25-11-7-10-24(12-13-25)15-18(26)23(4)5/h6,8-9,14H,7,10-13,15H2,1-5H3,(H,22,28).
What are the key properties of tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate?
tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 55641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).