tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate

C25H43N3O2 — CID 123300712

IUPACtert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate
SMILES[H]/N=C(\N)C(CCc1ccc(C(C)CCCCCCCC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H43N3O2/c1-6-7-8-9-10-11-12-19(2)21-16-13-20(14-17-21)15-18-22(23(26)27)28-24(29)30-25(3,4)5/h13-14,16-17,19,22H,6-12,15,18H2,1-5H3,(H3,26,27)(H,28,29)
InChIKeyXEGBUJUAKZZGMR-UHFFFAOYSA-N
MW417.64 g/mol
LogP6.30
Rot. Bonds13

About tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate

tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate (PubChem CID 123300712) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate
PubChem CID123300712
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Nametert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate
SMILES[H]/N=C(\N)C(CCc1ccc(C(C)CCCCCCCC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H43N3O2/c1-6-7-8-9-10-11-12-19(2)21-16-13-20(14-17-21)15-18-22(23(26)27)28-24(29)30-25(3,4)5/h13-14,16-17,19,22H,6-12,15,18H2,1-5H3,(H3,26,27)(H,28,29)
InChIKeyXEGBUJUAKZZGMR-UHFFFAOYSA-N
XLogP6.30
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate
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tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
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tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
CID 61428279
tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate
CID 87838060
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
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methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053426
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053423
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate (CID 123300712) is tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate is [H]/N=C(\N)C(CCc1ccc(C(C)CCCCCCCC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate?
The InChIKey is XEGBUJUAKZZGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O2/c1-6-7-8-9-10-11-12-19(2)21-16-13-20(14-17-21)15-18-22(23(26)27)28-24(29)30-25(3,4)5/h13-14,16-17,19,22H,6-12,15,18H2,1-5H3,(H3,26,27)(H,28,29).
What are the key properties of tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate?
tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate has a molecular weight of 417.64 g/mol, XLogP of 6.30, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-iminobutan-2-yl]carbamate is sourced from PubChem (CID 123300712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).