1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea

C28H30N4O3 — CID 18950772

IUPAC1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
SMILESCN(Cc1ccccc1)Cc1cccc(NC(=O)NC2c3cc(C#N)ccc3OC(C)(C)C2O)c1
InChIInChI=1S/C28H30N4O3/c1-28(2)26(33)25(23-15-20(16-29)12-13-24(23)35-28)31-27(34)30-22-11-7-10-21(14-22)18-32(3)17-19-8-5-4-6-9-19/h4-15,25-26,33H,17-18H2,1-3H3,(H2,30,31,34)
InChIKeyUUJPLLHJLRHFGM-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.58
Rot. Bonds6

About 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea

1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea (PubChem CID 18950772) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea.

Molecular Properties

Compound Name1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
PubChem CID18950772
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
SMILESCN(Cc1ccccc1)Cc1cccc(NC(=O)NC2c3cc(C#N)ccc3OC(C)(C)C2O)c1
InChIInChI=1S/C28H30N4O3/c1-28(2)26(33)25(23-15-20(16-29)12-13-24(23)35-28)31-27(34)30-22-11-7-10-21(14-22)18-32(3)17-19-8-5-4-6-9-19/h4-15,25-26,33H,17-18H2,1-3H3,(H2,30,31,34)
InChIKeyUUJPLLHJLRHFGM-UHFFFAOYSA-N
XLogP4.58
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea
CID 18950781
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
CID 18950770
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea
CID 18950807
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1,5-dimethylpyrazol-3-yl)phenyl]urea
CID 18950811
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 18950809
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 57297137
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea?
The IUPAC name of 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea (CID 18950772) is 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea.
What is the SMILES notation for 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea?
The canonical SMILES for 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea is CN(Cc1ccccc1)Cc1cccc(NC(=O)NC2c3cc(C#N)ccc3OC(C)(C)C2O)c1.
What is the InChIKey of 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea?
The InChIKey is UUJPLLHJLRHFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-28(2)26(33)25(23-15-20(16-29)12-13-24(23)35-28)31-27(34)30-22-11-7-10-21(14-22)18-32(3)17-19-8-5-4-6-9-19/h4-15,25-26,33H,17-18H2,1-3H3,(H2,30,31,34).
What are the key properties of 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea?
1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea has a molecular weight of 470.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea is sourced from PubChem (CID 18950772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).