tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate

C18H30N2O3 — CID 68703119

IUPACtert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
SMILESCC(OCC(N)CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-14(15-9-6-5-7-10-15)22-13-16(19)11-8-12-20-17(21)23-18(2,3)4/h5-7,9-10,14,16H,8,11-13,19H2,1-4H3,(H,20,21)
InChIKeyBLTJBRGDCLWJOT-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.40
Rot. Bonds8

About tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate

tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate (PubChem CID 68703119) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
PubChem CID68703119
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
SMILESCC(OCC(N)CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-14(15-9-6-5-7-10-15)22-13-16(19)11-8-12-20-17(21)23-18(2,3)4/h5-7,9-10,14,16H,8,11-13,19H2,1-4H3,(H,20,21)
InChIKeyBLTJBRGDCLWJOT-UHFFFAOYSA-N
XLogP3.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111402669
2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 71028447
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid
CID 70257957
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid
CID 70031580
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate (CID 68703119) is tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate is CC(OCC(N)CCCNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate?
The InChIKey is BLTJBRGDCLWJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-14(15-9-6-5-7-10-15)22-13-16(19)11-8-12-20-17(21)23-18(2,3)4/h5-7,9-10,14,16H,8,11-13,19H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate?
tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate is sourced from PubChem (CID 68703119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).