1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea

C18H24N2O3 — CID 125141057

IUPAC1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea
SMILESC=C(C)[C@@H]1OCC[C@H]1CNC(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C18H24N2O3/c1-12(2)17-13(7-9-23-17)11-19-18(21)20-15-8-10-22-16-6-4-3-5-14(15)16/h3-6,13,15,17H,1,7-11H2,2H3,(H2,19,20,21)/t13-,15-,17-/m0/s1
InChIKeyJZUHREGFWDHAIE-QRTARXTBSA-N
MW316.40 g/mol
LogP2.79
Rot. Bonds4

About 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea

1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea (PubChem CID 125141057) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea
PubChem CID125141057
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea
SMILESC=C(C)[C@@H]1OCC[C@H]1CNC(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C18H24N2O3/c1-12(2)17-13(7-9-23-17)11-19-18(21)20-15-8-10-22-16-6-4-3-5-14(15)16/h3-6,13,15,17H,1,7-11H2,2H3,(H2,19,20,21)/t13-,15-,17-/m0/s1
InChIKeyJZUHREGFWDHAIE-QRTARXTBSA-N
XLogP2.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94026794
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-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99809107
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
CID 51077520
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388
N-[4-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)phenyl]acetamide
CID 110866526
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94553767
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(2-fluorophenyl)methyl]urea
CID 110866066
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]urea
CID 97082557

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea (CID 125141057) is 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea is C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N[C@H]1CCOc2ccccc21.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea?
The InChIKey is JZUHREGFWDHAIE-QRTARXTBSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12(2)17-13(7-9-23-17)11-19-18(21)20-15-8-10-22-16-6-4-3-5-14(15)16/h3-6,13,15,17H,1,7-11H2,2H3,(H2,19,20,21)/t13-,15-,17-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea?
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea has a molecular weight of 316.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea is sourced from PubChem (CID 125141057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).