methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate

C16H16N2O3 — CID 137460468

IUPACmethyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate
SMILESCOC(=O)NCC1OCc2c(-c3ccncc3)cccc21
InChIInChI=1S/C16H16N2O3/c1-20-16(19)18-9-15-13-4-2-3-12(14(13)10-21-15)11-5-7-17-8-6-11/h2-8,15H,9-10H2,1H3,(H,18,19)
InChIKeyMAHKKAGNNFCVAT-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.68
Rot. Bonds3

About methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate

methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate (PubChem CID 137460468) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate
PubChem CID137460468
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Namemethyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate
SMILESCOC(=O)NCC1OCc2c(-c3ccncc3)cccc21
InChIInChI=1S/C16H16N2O3/c1-20-16(19)18-9-15-13-4-2-3-12(14(13)10-21-15)11-5-7-17-8-6-11/h2-8,15H,9-10H2,1H3,(H,18,19)
InChIKeyMAHKKAGNNFCVAT-UHFFFAOYSA-N
XLogP2.68
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137460155
(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methanol
CID 137460417
4-(1-propyl-1,3-dihydro-2-benzofuran-4-yl)pyridine
CID 161008213
(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid
CID 137460338
tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
(4-pyridin-2-yl-1,3-dihydro-2-benzofuran-1-yl)methylcarbamic acid
CID 137460557
N-methyl-1-[(1S)-4-pyrimidin-4-yl-1,3-dihydro-2-benzofuran-1-yl]methanamine
CID 137460813
N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride
CID 137460287
N,N-dimethyl-1-[(1R)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 160587545
N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460717
tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
CID 137460810
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate?
The IUPAC name of methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate (CID 137460468) is methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate?
The canonical SMILES for methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate is COC(=O)NCC1OCc2c(-c3ccncc3)cccc21.
What is the InChIKey of methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate?
The InChIKey is MAHKKAGNNFCVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-16(19)18-9-15-13-4-2-3-12(14(13)10-21-15)11-5-7-17-8-6-11/h2-8,15H,9-10H2,1H3,(H,18,19).
What are the key properties of methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate?
methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate has a molecular weight of 284.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate is sourced from PubChem (CID 137460468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).