N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C20H27NO5 — CID 95783109

IUPACN-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NC[C@](C)(O)C(C)C)c(=O)oc2c1
InChIInChI=1S/C20H27NO5/c1-12(2)20(4,24)11-21-18(22)9-8-16-13(3)15-7-6-14(25-5)10-17(15)26-19(16)23/h6-7,10,12,24H,8-9,11H2,1-5H3,(H,21,22)/t20-/m0/s1
InChIKeyZNKDNXRHAHUSNM-FQEVSTJZSA-N
MW361.44 g/mol
LogP2.57
Rot. Bonds7

About N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 95783109) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID95783109
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC NameN-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NC[C@](C)(O)C(C)C)c(=O)oc2c1
InChIInChI=1S/C20H27NO5/c1-12(2)20(4,24)11-21-18(22)9-8-16-13(3)15-7-6-14(25-5)10-17(15)26-19(16)23/h6-7,10,12,24H,8-9,11H2,1-5H3,(H,21,22)/t20-/m0/s1
InChIKeyZNKDNXRHAHUSNM-FQEVSTJZSA-N
XLogP2.57
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 51280681
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 51272048
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55705982
N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride
CID 119569253
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445603

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 95783109) is N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is COc1ccc2c(C)c(CCC(=O)NC[C@](C)(O)C(C)C)c(=O)oc2c1.
What is the InChIKey of N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is ZNKDNXRHAHUSNM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12(2)20(4,24)11-21-18(22)9-8-16-13(3)15-7-6-14(25-5)10-17(15)26-19(16)23/h6-7,10,12,24H,8-9,11H2,1-5H3,(H,21,22)/t20-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 361.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 95783109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).