methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate

C22H21N3O3 — CID 59397353

IUPACmethyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)c1ccc2c(c1)/C(=C/c1cnc[nH]1)CCO2
InChIInChI=1S/C22H21N3O3/c1-27-22(26)25(14-16-5-3-2-4-6-16)19-7-8-21-20(12-19)17(9-10-28-21)11-18-13-23-15-24-18/h2-8,11-13,15H,9-10,14H2,1H3,(H,23,24)/b17-11+
InChIKeyUZCCDTXYELCKKD-GZTJUZNOSA-N
MW375.43 g/mol
LogP4.51
Rot. Bonds4

About methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate

methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate (PubChem CID 59397353) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate
PubChem CID59397353
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)c1ccc2c(c1)/C(=C/c1cnc[nH]1)CCO2
InChIInChI=1S/C22H21N3O3/c1-27-22(26)25(14-16-5-3-2-4-6-16)19-7-8-21-20(12-19)17(9-10-28-21)11-18-13-23-15-24-18/h2-8,11-13,15H,9-10,14H2,1H3,(H,23,24)/b17-11+
InChIKeyUZCCDTXYELCKKD-GZTJUZNOSA-N
XLogP4.51
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate?
The IUPAC name of methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate (CID 59397353) is methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate is COC(=O)N(Cc1ccccc1)c1ccc2c(c1)/C(=C/c1cnc[nH]1)CCO2.
What is the InChIKey of methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate?
The InChIKey is UZCCDTXYELCKKD-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-22(26)25(14-16-5-3-2-4-6-16)19-7-8-21-20(12-19)17(9-10-28-21)11-18-13-23-15-24-18/h2-8,11-13,15H,9-10,14H2,1H3,(H,23,24)/b17-11+.
What are the key properties of methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate?
methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate is sourced from PubChem (CID 59397353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).