tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate

C27H34N4O4 — CID 134598585

IUPACtert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate
SMILESCOc1ccc(CNc2cc(CN)cc(Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C27H34N4O4/c1-27(2,3)35-26(32)29-14-13-19-5-11-23(12-6-19)34-25-16-21(17-28)15-24(31-25)30-18-20-7-9-22(33-4)10-8-20/h5-12,15-16H,13-14,17-18,28H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyQGUMAHFXNKEONV-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.02
Rot. Bonds10

About tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate (PubChem CID 134598585) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate
PubChem CID134598585
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nametert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate
SMILESCOc1ccc(CNc2cc(CN)cc(Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C27H34N4O4/c1-27(2,3)35-26(32)29-14-13-19-5-11-23(12-6-19)34-25-16-21(17-28)15-24(31-25)30-18-20-7-9-22(33-4)10-8-20/h5-12,15-16H,13-14,17-18,28H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyQGUMAHFXNKEONV-UHFFFAOYSA-N
XLogP5.02
TPSA107.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate
CID 134604621
5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine
CID 134586957
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide
CID 134586788
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109371210
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
[4-[[4-[[(5-chloropyrimidin-2-yl)amino]methyl]-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 134586866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate (CID 134598585) is tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate is COc1ccc(CNc2cc(CN)cc(Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate?
The InChIKey is QGUMAHFXNKEONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-27(2,3)35-26(32)29-14-13-19-5-11-23(12-6-19)34-25-16-21(17-28)15-24(31-25)30-18-20-7-9-22(33-4)10-8-20/h5-12,15-16H,13-14,17-18,28H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate has a molecular weight of 478.59 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 134598585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).