1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea

C19H18N2O2 — CID 51077520

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
SMILESO=C(NCC#Cc1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C19H18N2O2/c22-19(20-13-6-9-15-7-2-1-3-8-15)21-17-12-14-23-18-11-5-4-10-16(17)18/h1-5,7-8,10-11,17H,12-14H2,(H2,20,21,22)
InChIKeyKGELANWBVLXLKF-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.86
Rot. Bonds2

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea

1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea (PubChem CID 51077520) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
PubChem CID51077520
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
SMILESO=C(NCC#Cc1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C19H18N2O2/c22-19(20-13-6-9-15-7-2-1-3-8-15)21-17-12-14-23-18-11-5-4-10-16(17)18/h1-5,7-8,10-11,17H,12-14H2,(H2,20,21,22)
InChIKeyKGELANWBVLXLKF-UHFFFAOYSA-N
XLogP2.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(dimethylamino)ethyl]urea
CID 110866006
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
CID 119152361
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(2-fluorophenyl)methyl]urea
CID 110866066
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94026794
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]urea
CID 97082557
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]urea
CID 97082558
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea
CID 125141057
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 167867977

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea (CID 51077520) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea is O=C(NCC#Cc1ccccc1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea?
The InChIKey is KGELANWBVLXLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-19(20-13-6-9-15-7-2-1-3-8-15)21-17-12-14-23-18-11-5-4-10-16(17)18/h1-5,7-8,10-11,17H,12-14H2,(H2,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea?
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea has a molecular weight of 306.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea is sourced from PubChem (CID 51077520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).