1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea

C26H29N3O3 — CID 10183529

IUPAC1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESCC1(C)Oc2ccccc2C(NCCc2ccc(NC(=O)Nc3ccccc3)cc2)C1O
InChIInChI=1S/C26H29N3O3/c1-26(2)24(30)23(21-10-6-7-11-22(21)32-26)27-17-16-18-12-14-20(15-13-18)29-25(31)28-19-8-4-3-5-9-19/h3-15,23-24,27,30H,16-17H2,1-2H3,(H2,28,29,31)
InChIKeyVTKVWYAJBLHTHK-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.74
Rot. Bonds6

About 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea (PubChem CID 10183529) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea
PubChem CID10183529
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESCC1(C)Oc2ccccc2C(NCCc2ccc(NC(=O)Nc3ccccc3)cc2)C1O
InChIInChI=1S/C26H29N3O3/c1-26(2)24(30)23(21-10-6-7-11-22(21)32-26)27-17-16-18-12-14-20(15-13-18)29-25(31)28-19-8-4-3-5-9-19/h3-15,23-24,27,30H,16-17H2,1-2H3,(H2,28,29,31)
InChIKeyVTKVWYAJBLHTHK-UHFFFAOYSA-N
XLogP4.74
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea with MolForge

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Related Compounds

N-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-4-methoxybenzamide
CID 10277672
(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 134962295
(8R)-7,7-dimethyl-9-(2-phenylethylamino)-8,9-dihydropyrano[2,3-g]quinoxalin-8-ol
CID 143110134
3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
CID 46179086
(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 70916193
7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 46178927
(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 11749774
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
(3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide
CID 159665347
2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol
CID 46179173
(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol
CID 87323460
ethane;2,2,3-trimethyl-3,4-dihydrochromen-4-ol
CID 90742078

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea (CID 10183529) is 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea is CC1(C)Oc2ccccc2C(NCCc2ccc(NC(=O)Nc3ccccc3)cc2)C1O.
What is the InChIKey of 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is VTKVWYAJBLHTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26(2)24(30)23(21-10-6-7-11-22(21)32-26)27-17-16-18-12-14-20(15-13-18)29-25(31)28-19-8-4-3-5-9-19/h3-15,23-24,27,30H,16-17H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 431.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 10183529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).