methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate

C28H35N3O5 — CID 92838164

IUPACmethyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate
SMILESCCCCN(CC)C[C@H](/C(C)=N\NC(=O)OC)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H35N3O5/c1-5-7-17-31(6-2)18-22(19(3)29-30-28(34)35-4)24(20-13-9-8-10-14-20)25-26(32)21-15-11-12-16-23(21)36-27(25)33/h8-16,22,24,32H,5-7,17-18H2,1-4H3,(H,30,34)/b29-19-/t22-,24-/m1/s1
InChIKeyNFSLTZOYMBCKMZ-UNFLZWPASA-N
MW493.60 g/mol
LogP5.10
Rot. Bonds11

About methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate

methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate (PubChem CID 92838164) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate
PubChem CID92838164
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Namemethyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate
SMILESCCCCN(CC)C[C@H](/C(C)=N\NC(=O)OC)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H35N3O5/c1-5-7-17-31(6-2)18-22(19(3)29-30-28(34)35-4)24(20-13-9-8-10-14-20)25-26(32)21-15-11-12-16-23(21)36-27(25)33/h8-16,22,24,32H,5-7,17-18H2,1-4H3,(H,30,34)/b29-19-/t22-,24-/m1/s1
InChIKeyNFSLTZOYMBCKMZ-UNFLZWPASA-N
XLogP5.10
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(1R,2S)-2-[(dibutylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857653
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-[2-[[butyl(methyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one;hydrochloride
CID 54695464
3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857666
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
2-[[3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
CID 54720460
2-[(Z)-[(3R,4S)-3-[(dimethylamino)methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]guanidine
CID 92857678
[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea
CID 54707723
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate?
The IUPAC name of 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) is methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate.
What is the SMILES notation for methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate?
The canonical SMILES for methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate is CCCCN(CC)C[C@H](/C(C)=N\NC(=O)OC)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate?
The InChIKey is NFSLTZOYMBCKMZ-UNFLZWPASA-N. The full InChI is InChI=1S/C28H35N3O5/c1-5-7-17-31(6-2)18-22(19(3)29-30-28(34)35-4)24(20-13-9-8-10-14-20)25-26(32)21-15-11-12-16-23(21)36-27(25)33/h8-16,22,24,32H,5-7,17-18H2,1-4H3,(H,30,34)/b29-19-/t22-,24-/m1/s1.
What are the key properties of methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate?
methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate has a molecular weight of 493.60 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-[(3R,4S)-3-[[butyl(ethyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 92838164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).