tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate

C24H27N3O2 — CID 139943635

IUPACtert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(CNCc3cccnc3)cc2)cc1
InChIInChI=1S/C24H27N3O2/c1-24(2,3)29-23(28)27-22-12-10-21(11-13-22)20-8-6-18(7-9-20)15-26-17-19-5-4-14-25-16-19/h4-14,16,26H,15,17H2,1-3H3,(H,27,28)
InChIKeyBTQIWKLITUNARZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate

tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate (PubChem CID 139943635) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
PubChem CID139943635
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Nametert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(CNCc3cccnc3)cc2)cc1
InChIInChI=1S/C24H27N3O2/c1-24(2,3)29-23(28)27-22-12-10-21(11-13-22)20-8-6-18(7-9-20)15-26-17-19-5-4-14-25-16-19/h4-14,16,26H,15,17H2,1-3H3,(H,27,28)
InChIKeyBTQIWKLITUNARZ-UHFFFAOYSA-N
XLogP5.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 27654042
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tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
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tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
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tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
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tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
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tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
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tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
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tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
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benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285376
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate (CID 139943635) is tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(CNCc3cccnc3)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate?
The InChIKey is BTQIWKLITUNARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-24(2,3)29-23(28)27-22-12-10-21(11-13-22)20-8-6-18(7-9-20)15-26-17-19-5-4-14-25-16-19/h4-14,16,26H,15,17H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 139943635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).