[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea

C26H30N4O4 — CID 54707723

IUPAC[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea
SMILESC/C(=N\NC(N)=O)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H30N4O4/c1-17(28-29-26(27)33)20(16-30-14-8-3-9-15-30)22(18-10-4-2-5-11-18)23-24(31)19-12-6-7-13-21(19)34-25(23)32/h2,4-7,10-13,20,22,31H,3,8-9,14-16H2,1H3,(H3,27,29,33)/b28-17+
InChIKeyUZPOAUYHYVBDIG-OGLMXYFKSA-N
MW462.55 g/mol
LogP3.78
Rot. Bonds7

About [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea

[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea (PubChem CID 54707723) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea
PubChem CID54707723
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea
SMILESC/C(=N\NC(N)=O)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H30N4O4/c1-17(28-29-26(27)33)20(16-30-14-8-3-9-15-30)22(18-10-4-2-5-11-18)23-24(31)19-12-6-7-13-21(19)34-25(23)32/h2,4-7,10-13,20,22,31H,3,8-9,14-16H2,1H3,(H3,27,29,33)/b28-17+
InChIKeyUZPOAUYHYVBDIG-OGLMXYFKSA-N
XLogP3.78
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea
CID 54712303
N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
CID 54712272
N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide
CID 124635301
N-[(Z)-[(3S,4S)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide
CID 124635299
2-[(Z)-[(3R,4S)-3-[(dimethylamino)methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
CID 92857678
3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857666
2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
CID 54720460
3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92643552
methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate
CID 92838164
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870
3-[(3E)-2-[(dimethylamino)methyl]-3-hydroxyimino-1-phenylbutyl]-4-hydroxychromen-2-one;hydrochloride
CID 54712276
3-[(1S,2R,3E)-2-[(dimethylamino)methyl]-3-(dimethylhydrazinylidene)-1-phenylbutyl]-4-hydroxychromen-2-one
CID 98558533

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea?
The IUPAC name of [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea (CID 54707723) is [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea.
What is the SMILES notation for [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea?
The canonical SMILES for [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea is C/C(=N\NC(N)=O)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea?
The InChIKey is UZPOAUYHYVBDIG-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-17(28-29-26(27)33)20(16-30-14-8-3-9-15-30)22(18-10-4-2-5-11-18)23-24(31)19-12-6-7-13-21(19)34-25(23)32/h2,4-7,10-13,20,22,31H,3,8-9,14-16H2,1H3,(H3,27,29,33)/b28-17+.
What are the key properties of [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea?
[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea has a molecular weight of 462.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea is sourced from PubChem (CID 54707723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).