3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea

C24H30FN3O2 — CID 156782345

IUPAC3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
SMILESCN1CCC[C@@H]1CN(Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)CCCO2
InChIInChI=1S/C24H30FN3O2/c1-27-12-2-5-22(27)17-28(16-18-6-9-21(25)10-7-18)24(29)26-15-19-8-11-23-20(14-19)4-3-13-30-23/h6-11,14,22H,2-5,12-13,15-17H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyZNRLNISTVMSYGC-JOCHJYFZSA-N
MW411.52 g/mol
LogP3.96
Rot. Bonds6

About 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea

3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea (PubChem CID 156782345) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
PubChem CID156782345
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
SMILESCN1CCC[C@@H]1CN(Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)CCCO2
InChIInChI=1S/C24H30FN3O2/c1-27-12-2-5-22(27)17-28(16-18-6-9-21(25)10-7-18)24(29)26-15-19-8-11-23-20(14-19)4-3-13-30-23/h6-11,14,22H,2-5,12-13,15-17H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyZNRLNISTVMSYGC-JOCHJYFZSA-N
XLogP3.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782429
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(4-fluorophenoxy)acetamide
CID 110784257
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
CID 118793968
N-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclobutanecarboxamide
CID 110784247
3-benzyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 107653183
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propanamide
CID 91839671
1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782370
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 118792594
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 122563750
3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
2-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-methylpiperazine
CID 116928055

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea (CID 156782345) is 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea is CN1CCC[C@@H]1CN(Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)CCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The InChIKey is ZNRLNISTVMSYGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-27-12-2-5-22(27)17-28(16-18-6-9-21(25)10-7-18)24(29)26-15-19-8-11-23-20(14-19)4-3-13-30-23/h6-11,14,22H,2-5,12-13,15-17H2,1H3,(H,26,29)/t22-/m1/s1.
What are the key properties of 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea has a molecular weight of 411.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 156782345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).