tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine

C25H41N3O3 — CID 177146147

IUPACtert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCC2CCCCC21.CN(C)Cc1ccccc1
InChIInChI=1S/C16H28N2O3.C9H13N/c1-16(2,3)21-15(20)17-11-14(19)18-10-6-8-12-7-4-5-9-13(12)18;1-10(2)8-9-6-4-3-5-7-9/h12-13H,4-11H2,1-3H3,(H,17,20);3-7H,8H2,1-2H3
InChIKeyPCZZCMQHXRYOQF-UHFFFAOYSA-N
MW431.62 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine

tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine (PubChem CID 177146147) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine
PubChem CID177146147
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Nametert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCC2CCCCC21.CN(C)Cc1ccccc1
InChIInChI=1S/C16H28N2O3.C9H13N/c1-16(2,3)21-15(20)17-11-14(19)18-10-6-8-12-7-4-5-9-13(12)18;1-10(2)8-9-6-4-3-5-7-9/h12-13H,4-11H2,1-3H3,(H,17,20);3-7H,8H2,1-2H3
InChIKeyPCZZCMQHXRYOQF-UHFFFAOYSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine with MolForge

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Related Compounds

benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
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CID 164579314
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
benzyl N-[2-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 95044789
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
CID 87154059
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
tert-butyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine?
The IUPAC name of tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine (CID 177146147) is tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine.
What is the SMILES notation for tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine?
The canonical SMILES for tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine is CC(C)(C)OC(=O)NCC(=O)N1CCCC2CCCCC21.CN(C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine?
The InChIKey is PCZZCMQHXRYOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3.C9H13N/c1-16(2,3)21-15(20)17-11-14(19)18-10-6-8-12-7-4-5-9-13(12)18;1-10(2)8-9-6-4-3-5-7-9/h12-13H,4-11H2,1-3H3,(H,17,20);3-7H,8H2,1-2H3.
What are the key properties of tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine?
tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine has a molecular weight of 431.62 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine is sourced from PubChem (CID 177146147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).