tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate

C22H35N3O6 — CID 29360799

IUPACtert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate
SMILESCOc1ccc([C@@H](CNC(=O)CCNC(=O)OC(C)(C)C)N2CCOCC2)cc1OC
InChIInChI=1S/C22H35N3O6/c1-22(2,3)31-21(27)23-9-8-20(26)24-15-17(25-10-12-30-13-11-25)16-6-7-18(28-4)19(14-16)29-5/h6-7,14,17H,8-13,15H2,1-5H3,(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyNAMHJRRKWQHPID-QGZVFWFLSA-N
MW437.54 g/mol
LogP2.11
Rot. Bonds9

About tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate (PubChem CID 29360799) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate
PubChem CID29360799
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Nametert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate
SMILESCOc1ccc([C@@H](CNC(=O)CCNC(=O)OC(C)(C)C)N2CCOCC2)cc1OC
InChIInChI=1S/C22H35N3O6/c1-22(2,3)31-21(27)23-9-8-20(26)24-15-17(25-10-12-30-13-11-25)16-6-7-18(28-4)19(14-16)29-5/h6-7,14,17H,8-13,15H2,1-5H3,(H,23,27)(H,24,26)/t17-/m1/s1
InChIKeyNAMHJRRKWQHPID-QGZVFWFLSA-N
XLogP2.11
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119830133
4-chloro-N-[3-[[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
CID 43019504
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]pent-4-enamide
CID 95285110
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 25487273
N-[3-[[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 46448748
3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111312829
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,2,2-trifluoroacetamide
CID 52536756
3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111312882
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 55382953
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46525247
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)acetamide
CID 51200983
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111313145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate (CID 29360799) is tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate is COc1ccc([C@@H](CNC(=O)CCNC(=O)OC(C)(C)C)N2CCOCC2)cc1OC.
What is the InChIKey of tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate?
The InChIKey is NAMHJRRKWQHPID-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H35N3O6/c1-22(2,3)31-21(27)23-9-8-20(26)24-15-17(25-10-12-30-13-11-25)16-6-7-18(28-4)19(14-16)29-5/h6-7,14,17H,8-13,15H2,1-5H3,(H,23,27)(H,24,26)/t17-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 29360799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).