2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine

C29H39N5O3 — CID 54720460

IUPAC2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
SMILESCC(=NN=C(N)N)C(CN(CC(C)C)CC(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C29H39N5O3/c1-18(2)15-34(16-19(3)4)17-23(20(5)32-33-29(30)31)25(21-11-7-6-8-12-21)26-27(35)22-13-9-10-14-24(22)37-28(26)36/h6-14,18-19,23,25,35H,15-17H2,1-5H3,(H4,30,31,33)
InChIKeyWUXKBQSQNLFGIO-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.51
Rot. Bonds11

About 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine

2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine (PubChem CID 54720460) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
PubChem CID54720460
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
SMILESCC(=NN=C(N)N)C(CN(CC(C)C)CC(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C29H39N5O3/c1-18(2)15-34(16-19(3)4)17-23(20(5)32-33-29(30)31)25(21-11-7-6-8-12-21)26-27(35)22-13-9-10-14-24(22)37-28(26)36/h6-14,18-19,23,25,35H,15-17H2,1-5H3,(H4,30,31,33)
InChIKeyWUXKBQSQNLFGIO-UHFFFAOYSA-N
XLogP4.51
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.51
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
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
3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92643552
3-[(1R,2S)-2-[(dibutylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857653
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
3-[2-[[butyl(methyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one;hydrochloride
CID 54695464
[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea
CID 54707723
[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea
CID 54712303

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine?
The IUPAC name of 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine (CID 54720460) is 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine.
What is the SMILES notation for 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine?
The canonical SMILES for 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine is CC(=NN=C(N)N)C(CN(CC(C)C)CC(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine?
The InChIKey is WUXKBQSQNLFGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-18(2)15-34(16-19(3)4)17-23(20(5)32-33-29(30)31)25(21-11-7-6-8-12-21)26-27(35)22-13-9-10-14-24(22)37-28(26)36/h6-14,18-19,23,25,35H,15-17H2,1-5H3,(H4,30,31,33).
What are the key properties of 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine?
2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine has a molecular weight of 505.66 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine is sourced from PubChem (CID 54720460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).