tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate

C27H37N3O4 — CID 151534211

IUPACtert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate
SMILESCN1CCC(=O)N(c2ccccc2OC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C27H37N3O4/c1-27(2,3)34-26(32)29(5)18-15-23(21-11-7-6-8-12-21)33-24-14-10-9-13-22(24)30-20-19-28(4)17-16-25(30)31/h6-14,23H,15-20H2,1-5H3
InChIKeyPXCULCLJMPMODC-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.73
Rot. Bonds7

About tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate

tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate (PubChem CID 151534211) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate
PubChem CID151534211
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nametert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate
SMILESCN1CCC(=O)N(c2ccccc2OC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C27H37N3O4/c1-27(2,3)34-26(32)29(5)18-15-23(21-11-7-6-8-12-21)33-24-14-10-9-13-22(24)30-20-19-28(4)17-16-25(30)31/h6-14,23H,15-20H2,1-5H3
InChIKeyPXCULCLJMPMODC-UHFFFAOYSA-N
XLogP4.73
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate with MolForge

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Related Compounds

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CID 139510049
tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
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tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate
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1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566893
1-methyl-4-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
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tert-butyl N-methyl-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]carbamate
CID 57362257
tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
tert-butyl N-methyl-N-[3-(2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)-3-phenylpropyl]carbamate
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methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate
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N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate (CID 151534211) is tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate is CN1CCC(=O)N(c2ccccc2OC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate?
The InChIKey is PXCULCLJMPMODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-27(2,3)34-26(32)29(5)18-15-23(21-11-7-6-8-12-21)33-24-14-10-9-13-22(24)30-20-19-28(4)17-16-25(30)31/h6-14,23H,15-20H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate?
tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate is sourced from PubChem (CID 151534211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).