1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea

C20H21N3O3 — CID 10043539

IUPAC1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H21N3O3/c1-20(2)18(24)17(15-10-14(11-21)8-9-16(15)26-20)23-19(25)22-12-13-6-4-3-5-7-13/h3-10,17-18,24H,12H2,1-2H3,(H2,22,23,25)/t17-,18+/m1/s1
InChIKeyWFQHAQOHYBWPJR-MSOLQXFVSA-N
MW351.41 g/mol
LogP2.63
Rot. Bonds3

About 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea

1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea (PubChem CID 10043539) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
PubChem CID10043539
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H21N3O3/c1-20(2)18(24)17(15-10-14(11-21)8-9-16(15)26-20)23-19(25)22-12-13-6-4-3-5-7-13/h3-10,17-18,24H,12H2,1-2H3,(H2,22,23,25)/t17-,18+/m1/s1
InChIKeyWFQHAQOHYBWPJR-MSOLQXFVSA-N
XLogP2.63
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Levcromakalim
CID 93504
3-Hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
CID 443423
Emakalim
CID 9839143
N-((3S,4R)-6-Cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-N-(phenylmethoxy)acetamide
CID 6918184
Y 26763
CID 121878
(3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[10.3.1]hexadeca-1(16),12,14-Trien-5-One
CID 71581444
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 73347547
(+)-Cromakalim
CID 71191
(trans)-1-(6-Cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-3-phenylurea
CID 9905823
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 10359892
6-cyano-3,4-dihydro-2,2-dimethyl-trans-4-(2-oxo-1-piperidinyl)-2H-benzo[b]pyran-3-ol
CID 13151176
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 15632435

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea?
The IUPAC name of 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea (CID 10043539) is 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)NCc2ccccc2)[C@@H]1O.
What is the InChIKey of 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea?
The InChIKey is WFQHAQOHYBWPJR-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2)18(24)17(15-10-14(11-21)8-9-16(15)26-20)23-19(25)22-12-13-6-4-3-5-7-13/h3-10,17-18,24H,12H2,1-2H3,(H2,22,23,25)/t17-,18+/m1/s1.
What are the key properties of 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea?
1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea has a molecular weight of 351.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea is sourced from PubChem (CID 10043539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).