formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol

C20H31N3O5 — CID 176952716

IUPACformic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
SMILESCNCc1cc[nH]c(=O)c1.COc1ccc(C)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H10O.C7H10N2O.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-8-5-6-2-3-9-7(10)4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;2-4,8H,5H2,1H3,(H,9,10);4-6H,1-3H2;1H,(H,2,3)
InChIKeyZWZVQJLPHPRMOK-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.14
Rot. Bonds3

About formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol

formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol (PubChem CID 176952716) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol.

Molecular Properties

Compound Nameformic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
PubChem CID176952716
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nameformic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
SMILESCNCc1cc[nH]c(=O)c1.COc1ccc(C)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H10O.C7H10N2O.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-8-5-6-2-3-9-7(10)4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;2-4,8H,5H2,1H3,(H,9,10);4-6H,1-3H2;1H,(H,2,3)
InChIKeyZWZVQJLPHPRMOK-UHFFFAOYSA-N
XLogP1.14
TPSA123.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952176
formic acid;1-methoxy-4-methylbenzene;N-methyl-2-pyrrolidin-3-ylethanamine;pyrrolidin-3-ol
CID 176952877
formic acid;1-methoxy-4-methylbenzene;N-methyl-1-(4-methylpyrrolidin-3-yl)methanamine;pyrrolidin-3-ol
CID 176952556
1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol
CID 176952574
N,5-dimethyl-1,2-oxazol-3-amine;ethane;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952495
2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176953057
ethane;4-(methylaminomethyl)-1H-pyridin-2-one
CID 145154349
2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol
CID 176952907
[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952869
N-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119806005
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635
N-[2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide;pyrrolidin-3-ol
CID 171619171

Frequently Asked Questions

What is the IUPAC name of formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol?
The IUPAC name of formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol (CID 176952716) is formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol.
What is the SMILES notation for formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol?
The canonical SMILES for formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol is CNCc1cc[nH]c(=O)c1.COc1ccc(C)cc1.O=CO.OC1CCNC1.
What is the InChIKey of formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol?
The InChIKey is ZWZVQJLPHPRMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C7H10N2O.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-8-5-6-2-3-9-7(10)4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;2-4,8H,5H2,1H3,(H,9,10);4-6H,1-3H2;1H,(H,2,3).
What are the key properties of formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol?
formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol has a molecular weight of 393.48 g/mol, XLogP of 1.14, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol is sourced from PubChem (CID 176952716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).