N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride

C20H29ClN2O4 — CID 119569253

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O.Cl
InChIInChI=1S/C20H28N2O4.ClH/c1-5-20(6-2,12-21)22-18(23)10-9-16-13(3)15-8-7-14(25-4)11-17(15)26-19(16)24;/h7-8,11H,5-6,9-10,12,21H2,1-4H3,(H,22,23);1H
InChIKeyGKMQTKDZUIZLHO-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.10
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride (PubChem CID 119569253) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride
PubChem CID119569253
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O.Cl
InChIInChI=1S/C20H28N2O4.ClH/c1-5-20(6-2,12-21)22-18(23)10-9-16-13(3)15-8-7-14(25-4)11-17(15)26-19(16)24;/h7-8,11H,5-6,9-10,12,21H2,1-4H3,(H,22,23);1H
InChIKeyGKMQTKDZUIZLHO-UHFFFAOYSA-N
XLogP3.10
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.10
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

N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119572917
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
CID 129053570
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
N-(2-amino-1-cyclopropylethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119613652
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
N-(3-amino-2,2-dimethylpropyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 119653240
N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 95783109
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride (CID 119569253) is N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride is CCC(CC)(CN)NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride?
The InChIKey is GKMQTKDZUIZLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4.ClH/c1-5-20(6-2,12-21)22-18(23)10-9-16-13(3)15-8-7-14(25-4)11-17(15)26-19(16)24;/h7-8,11H,5-6,9-10,12,21H2,1-4H3,(H,22,23);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 119569253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).