1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane

C24H45N7 — CID 177040301

IUPAC1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane
SMILESC=CN.CC.CCC.CN.[H]/N=C1/C=C(N2CCC3=C(N(C)CC)CCN=C32)C=C/C1=N\[H]
InChIInChI=1S/C16H21N5.C3H8.C2H5N.C2H6.CH5N/c1-3-20(2)15-6-8-19-16-12(15)7-9-21(16)11-4-5-13(17)14(18)10-11;1-3-2;1-2-3;2*1-2/h4-5,10,17-18H,3,6-9H2,1-2H3;3H2,1-2H3;2H,1,3H2;1-2H3;2H2,1H3/b17-13+,18-14-;;;;
InChIKeyWMXQDVUCBLBZNP-KSQPVFTNSA-N
MW431.67 g/mol
LogP4.30
Rot. Bonds3

About 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane

1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane (PubChem CID 177040301) has the molecular formula C24H45N7 and a molecular weight of 431.67 g/mol. Its IUPAC name is 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane.

Molecular Properties

Compound Name1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane
PubChem CID177040301
Molecular FormulaC24H45N7
Molecular Weight431.67 g/mol
Exact Mass431.37
IUPAC Name1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane
SMILESC=CN.CC.CCC.CN.[H]/N=C1/C=C(N2CCC3=C(N(C)CC)CCN=C32)C=C/C1=N\[H]
InChIInChI=1S/C16H21N5.C3H8.C2H5N.C2H6.CH5N/c1-3-20(2)15-6-8-19-16-12(15)7-9-21(16)11-4-5-13(17)14(18)10-11;1-3-2;1-2-3;2*1-2/h4-5,10,17-18H,3,6-9H2,1-2H3;3H2,1-2H3;2H,1,3H2;1-2H3;2H2,1H3/b17-13+,18-14-;;;;
InChIKeyWMXQDVUCBLBZNP-KSQPVFTNSA-N
XLogP4.30
TPSA118.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane?
The IUPAC name of 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane (CID 177040301) is 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane.
What is the SMILES notation for 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane?
The canonical SMILES for 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane is C=CN.CC.CCC.CN.[H]/N=C1/C=C(N2CCC3=C(N(C)CC)CCN=C32)C=C/C1=N\[H].
What is the InChIKey of 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane?
The InChIKey is WMXQDVUCBLBZNP-KSQPVFTNSA-N. The full InChI is InChI=1S/C16H21N5.C3H8.C2H5N.C2H6.CH5N/c1-3-20(2)15-6-8-19-16-12(15)7-9-21(16)11-4-5-13(17)14(18)10-11;1-3-2;1-2-3;2*1-2/h4-5,10,17-18H,3,6-9H2,1-2H3;3H2,1-2H3;2H,1,3H2;1-2H3;2H2,1H3/b17-13+,18-14-;;;;.
What are the key properties of 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane?
1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane has a molecular weight of 431.67 g/mol, XLogP of 4.30, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine;ethane;ethenamine;methanamine;propane is sourced from PubChem (CID 177040301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).