ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol

C26H43N3O3 — CID 176952475

IUPACethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol
SMILESC1CCNC1.CC.CCNC(=O)O.Cc1ccc(-c2ccccc2)cc1.OC1CCNC1
InChIInChI=1S/C13H12.C4H9NO.C4H9N.C3H7NO2.C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;6-4-1-2-5-3-4;1-2-4-5-3-1;1-2-4-3(5)6;1-2/h2-10H,1H3;4-6H,1-3H2;5H,1-4H2;4H,2H2,1H3,(H,5,6);1-2H3
InChIKeyINMFUZDFPHNPCU-UHFFFAOYSA-N
MW445.65 g/mol
LogP4.67
Rot. Bonds2

About ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol

ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol (PubChem CID 176952475) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol.

Molecular Properties

Compound Nameethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol
PubChem CID176952475
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC Nameethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol
SMILESC1CCNC1.CC.CCNC(=O)O.Cc1ccc(-c2ccccc2)cc1.OC1CCNC1
InChIInChI=1S/C13H12.C4H9NO.C4H9N.C3H7NO2.C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;6-4-1-2-5-3-4;1-2-4-5-3-1;1-2-4-3(5)6;1-2/h2-10H,1H3;4-6H,1-3H2;5H,1-4H2;4H,2H2,1H3,(H,5,6);1-2H3
InChIKeyINMFUZDFPHNPCU-UHFFFAOYSA-N
XLogP4.67
TPSA93.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutylethylcarbamic acid;ethane;methanol;5-(4-methylphenyl)-1,3-thiazole;pyrrolidin-3-ol
CID 176952746
pyrrolidin-3-ol;1,2-xylene
CID 142175106
pyrrolidine;(3S)-pyrrolidin-3-ol
CID 67190741
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635
2-(4-methylphenyl)-N-[(3R)-piperidin-3-yl]acetamide
CID 113436646
[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952869
ethane;piperidin-3-ol;pyrrolidine
CID 143998212
N-[2-(4-phenylphenyl)ethyl]piperidine-4-carboxamide
CID 10968855
N-[2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide;pyrrolidin-3-ol
CID 171619171
2-(4-methylphenyl)-N-pyrrolidin-3-ylacetamide
CID 43603662
4-phenylbenzoic acid;piperidine
CID 67667753
2-phenyl-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 79688083

Frequently Asked Questions

What is the IUPAC name of ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol?
The IUPAC name of ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol (CID 176952475) is ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol.
What is the SMILES notation for ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol?
The canonical SMILES for ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol is C1CCNC1.CC.CCNC(=O)O.Cc1ccc(-c2ccccc2)cc1.OC1CCNC1.
What is the InChIKey of ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol?
The InChIKey is INMFUZDFPHNPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C4H9NO.C4H9N.C3H7NO2.C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;6-4-1-2-5-3-4;1-2-4-5-3-1;1-2-4-3(5)6;1-2/h2-10H,1H3;4-6H,1-3H2;5H,1-4H2;4H,2H2,1H3,(H,5,6);1-2H3.
What are the key properties of ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol?
ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol has a molecular weight of 445.65 g/mol, XLogP of 4.67, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol is sourced from PubChem (CID 176952475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).