N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide

C21H22N4O2 — CID 59397409

IUPACN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide
SMILESCCN(C(=O)c1cccnc1)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C21H22N4O2/c1-2-25(21(26)16-4-3-8-22-12-16)18-5-6-20-19(11-18)15(7-9-27-20)10-17-13-23-14-24-17/h3-6,8,11-15H,2,7,9-10H2,1H3,(H,23,24)
InChIKeyBVZYWXUXYMSKIW-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.58
Rot. Bonds5

About N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide

N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide (PubChem CID 59397409) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide
PubChem CID59397409
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide
SMILESCCN(C(=O)c1cccnc1)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C21H22N4O2/c1-2-25(21(26)16-4-3-8-22-12-16)18-5-6-20-19(11-18)15(7-9-27-20)10-17-13-23-14-24-17/h3-6,8,11-15H,2,7,9-10H2,1H3,(H,23,24)
InChIKeyBVZYWXUXYMSKIW-UHFFFAOYSA-N
XLogP3.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide (CID 59397409) is N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide is CCN(C(=O)c1cccnc1)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2.
What is the InChIKey of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide?
The InChIKey is BVZYWXUXYMSKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-25(21(26)16-4-3-8-22-12-16)18-5-6-20-19(11-18)15(7-9-27-20)10-17-13-23-14-24-17/h3-6,8,11-15H,2,7,9-10H2,1H3,(H,23,24).
What are the key properties of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide?
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59397409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).