tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate

C16H25N3O3 — CID 107239640

IUPACtert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC2CC(N)C2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(20)19-13-9-11(5-6-14(13)21-4)18-12-7-10(17)8-12/h5-6,9-10,12,18H,7-8,17H2,1-4H3,(H,19,20)
InChIKeyTZYFQCAQGULNNQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate (PubChem CID 107239640) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate
PubChem CID107239640
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC2CC(N)C2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(20)19-13-9-11(5-6-14(13)21-4)18-12-7-10(17)8-12/h5-6,9-10,12,18H,7-8,17H2,1-4H3,(H,19,20)
InChIKeyTZYFQCAQGULNNQ-UHFFFAOYSA-N
XLogP2.94
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-methoxy-4-[(3-methoxycyclobutyl)amino]phenyl]carbamate
CID 104870570
methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate
CID 103711004
tert-butyl N-[5-(1-aminopropan-2-ylamino)-2-methoxyphenyl]carbamate
CID 107239656
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[3-[(3-aminocyclopentyl)amino]phenyl]carbamate
CID 107239958
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate
CID 107239722
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-[5-(cyclohexylamino)-2-fluorophenyl]carbamate
CID 107240679
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate (CID 107239640) is tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate is COc1ccc(NC2CC(N)C2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate?
The InChIKey is TZYFQCAQGULNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(20)19-13-9-11(5-6-14(13)21-4)18-12-7-10(17)8-12/h5-6,9-10,12,18H,7-8,17H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 107239640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).