tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate

C18H28N2O3 — CID 75478270

IUPACtert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate
SMILESCCCCC(NCc1cccc(C(N)=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-5-6-10-15(17(22)23-18(2,3)4)20-12-13-8-7-9-14(11-13)16(19)21/h7-9,11,15,20H,5-6,10,12H2,1-4H3,(H2,19,21)
InChIKeyTXDGJFMTHBUKBK-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate

tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate (PubChem CID 75478270) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate
PubChem CID75478270
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate
SMILESCCCCC(NCc1cccc(C(N)=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-5-6-10-15(17(22)23-18(2,3)4)20-12-13-8-7-9-14(11-13)16(19)21/h7-9,11,15,20H,5-6,10,12H2,1-4H3,(H2,19,21)
InChIKeyTXDGJFMTHBUKBK-UHFFFAOYSA-N
XLogP2.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(benzylamino)decanoate
CID 162010682
ethyl 2-[(3-carbamoylphenyl)methylamino]propanoate
CID 61498569
tert-butyl 2-[(3-carbamoylphenyl)methylamino]acetate
CID 81463312
ditert-butyl (2S)-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]methylamino]butanedioate
CID 142578895
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[1-[(3-carbamoylphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740263
3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
CID 122031553
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
4-(benzylamino)-2-hydroxy-2-methyloctan-3-one
CID 14791550
3-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzamide
CID 61479913
3-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 61476831
3-[[[(2R)-2-aminopentanoyl]amino]methyl]benzamide
CID 103795148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate?
The IUPAC name of tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate (CID 75478270) is tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate.
What is the SMILES notation for tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate?
The canonical SMILES for tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate is CCCCC(NCc1cccc(C(N)=O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate?
The InChIKey is TXDGJFMTHBUKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-6-10-15(17(22)23-18(2,3)4)20-12-13-8-7-9-14(11-13)16(19)21/h7-9,11,15,20H,5-6,10,12H2,1-4H3,(H2,19,21).
What are the key properties of tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate?
tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate has a molecular weight of 320.43 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate is sourced from PubChem (CID 75478270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).