N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C21H21N3O2 — CID 18112957

IUPACN-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(NC(=O)C1COc2ccccc2C1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21N3O2/c1-15(16-6-8-19(9-7-16)24-11-10-22-14-24)23-21(25)18-12-17-4-2-3-5-20(17)26-13-18/h2-11,14-15,18H,12-13H2,1H3,(H,23,25)
InChIKeyPGEASUMVYRBSQM-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.30
Rot. Bonds4

About N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 18112957) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID18112957
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(NC(=O)C1COc2ccccc2C1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21N3O2/c1-15(16-6-8-19(9-7-16)24-11-10-22-14-24)23-21(25)18-12-17-4-2-3-5-20(17)26-13-18/h2-11,14-15,18H,12-13H2,1H3,(H,23,25)
InChIKeyPGEASUMVYRBSQM-UHFFFAOYSA-N
XLogP3.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
1-(2-fluorophenyl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46663719
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 41139085
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 42892637
3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
CID 119218779
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 92509475
1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
(2R)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37007761
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 25350437

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 18112957) is N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is CC(NC(=O)C1COc2ccccc2C1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is PGEASUMVYRBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15(16-6-8-19(9-7-16)24-11-10-22-14-24)23-21(25)18-12-17-4-2-3-5-20(17)26-13-18/h2-11,14-15,18H,12-13H2,1H3,(H,23,25).
What are the key properties of N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 18112957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).