tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate

C18H25N3O3 — CID 113269152

IUPACtert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)20-10-4-9-19-13-7-8-15-14(11-13)21-16(23-15)12-5-6-12/h7-8,11-12,19H,4-6,9-10H2,1-3H3,(H,20,22)
InChIKeyITXMUFZCAZCMOI-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate

tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate (PubChem CID 113269152) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate
PubChem CID113269152
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)20-10-4-9-19-13-7-8-15-14(11-13)21-16(23-15)12-5-6-12/h7-8,11-12,19H,4-6,9-10H2,1-3H3,(H,20,22)
InChIKeyITXMUFZCAZCMOI-UHFFFAOYSA-N
XLogP4.03
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate
CID 51217581
4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
CID 122075730
2-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]-2-methylbutan-1-ol
CID 81412586
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754574
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(cyclopropylmethylamino)acetamide
CID 60865852
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
tert-butyl N-[3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propyl]carbamate
CID 103880075
tert-butyl N-[4-[3-methoxy-4-[(5-methoxy-1,3-benzoxazol-2-yl)amino]anilino]-4-oxobutyl]carbamate
CID 168953639
(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
CID 61178533
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(prop-2-ynylamino)acetamide
CID 79287727
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 90335291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate (CID 113269152) is tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc2oc(C3CC3)nc2c1.
What is the InChIKey of tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate?
The InChIKey is ITXMUFZCAZCMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)20-10-4-9-19-13-7-8-15-14(11-13)21-16(23-15)12-5-6-12/h7-8,11-12,19H,4-6,9-10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate is sourced from PubChem (CID 113269152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).