N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione

C23H42N2O2 — CID 143587859

IUPACN,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
SMILESCC.CC.CCC1=CC2=C(C=CC1)CCCN2CC(=O)C(C)=O.CN(C)C
InChIInChI=1S/C16H21NO2.C3H9N.2C2H6/c1-3-13-6-4-7-14-8-5-9-17(15(14)10-13)11-16(19)12(2)18;1-4(2)3;2*1-2/h4,7,10H,3,5-6,8-9,11H2,1-2H3;1-3H3;2*1-2H3
InChIKeyFBQNDGFHIVMPOV-UHFFFAOYSA-N
MW378.60 g/mol
LogP5.02
Rot. Bonds4

About N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione

N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione (PubChem CID 143587859) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione.

Molecular Properties

Compound NameN,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
PubChem CID143587859
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC NameN,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
SMILESCC.CC.CCC1=CC2=C(C=CC1)CCCN2CC(=O)C(C)=O.CN(C)C
InChIInChI=1S/C16H21NO2.C3H9N.2C2H6/c1-3-13-6-4-7-14-8-5-9-17(15(14)10-13)11-16(19)12(2)18;1-4(2)3;2*1-2/h4,7,10H,3,5-6,8-9,11H2,1-2H3;1-3H3;2*1-2H3
InChIKeyFBQNDGFHIVMPOV-UHFFFAOYSA-N
XLogP5.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[Cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane
CID 143113320
3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane
CID 143587558
1,8-Ditert-butyl-2,3,7,9-tetrahydropyrido[2,3-c]azepin-4-one
CID 20773235
3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione
CID 143587559
1-(8-Ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
CID 143587860
1-[[(3R)-3-(dimethylamino)-2-ethenylcyclohexen-1-yl]-methylamino]butan-2-one
CID 143925555

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione?
The IUPAC name of N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione (CID 143587859) is N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione.
What is the SMILES notation for N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione?
The canonical SMILES for N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione is CC.CC.CCC1=CC2=C(C=CC1)CCCN2CC(=O)C(C)=O.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione?
The InChIKey is FBQNDGFHIVMPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C3H9N.2C2H6/c1-3-13-6-4-7-14-8-5-9-17(15(14)10-13)11-16(19)12(2)18;1-4(2)3;2*1-2/h4,7,10H,3,5-6,8-9,11H2,1-2H3;1-3H3;2*1-2H3.
What are the key properties of N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione?
N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione has a molecular weight of 378.60 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione is sourced from PubChem (CID 143587859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).