methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate

C16H26N2O4 — CID 12621578

IUPACmethyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate
SMILES[3H]C(O)(CNC(C)C)COc1ccc(CCNC(=O)OC)cc1
InChIInChI=1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)/i14T
InChIKeyUGENBJKPPGFFAT-UUEKIZJGSA-N
MW312.40 g/mol
LogP1.32
Rot. Bonds9

About methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate

methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate (PubChem CID 12621578) has the molecular formula C16H26N2O4 and a molecular weight of 312.40 g/mol. Its IUPAC name is methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate
PubChem CID12621578
Molecular FormulaC16H26N2O4
Molecular Weight312.40 g/mol
Exact Mass312.20
IUPAC Namemethyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate
SMILES[3H]C(O)(CNC(C)C)COc1ccc(CCNC(=O)OC)cc1
InChIInChI=1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)/i14T
InChIKeyUGENBJKPPGFFAT-UUEKIZJGSA-N
XLogP1.32
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate with MolForge

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Related Compounds

methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate (CID 12621578) is methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate is [3H]C(O)(CNC(C)C)COc1ccc(CCNC(=O)OC)cc1.
What is the InChIKey of methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate?
The InChIKey is UGENBJKPPGFFAT-UUEKIZJGSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)/i14T.
What are the key properties of methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate?
methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate has a molecular weight of 312.40 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)-2-tritiopropoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 12621578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).