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

C16H21N5 — CID 177040302

IUPAC1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine
SMILES[H]/N=C1/C=C(N2CCC3=C(N(C)CC)CCN=C32)C=C/C1=N\[H]
InChIInChI=1S/C16H21N5/c1-3-20(2)15-6-8-19-16-12(15)7-9-21(16)11-4-5-13(17)14(18)10-11/h4-5,10,17-18H,3,6-9H2,1-2H3/b17-13+,18-14-
InChIKeyQITBEKAJGWDQIO-XINBEAJESA-N
MW283.38 g/mol
LogP2.19
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

1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine (PubChem CID 177040302) has the molecular formula C16H21N5 and a molecular weight of 283.38 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.

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
PubChem CID177040302
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
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
SMILES[H]/N=C1/C=C(N2CCC3=C(N(C)CC)CCN=C32)C=C/C1=N\[H]
InChIInChI=1S/C16H21N5/c1-3-20(2)15-6-8-19-16-12(15)7-9-21(16)11-4-5-13(17)14(18)10-11/h4-5,10,17-18H,3,6-9H2,1-2H3/b17-13+,18-14-
InChIKeyQITBEKAJGWDQIO-XINBEAJESA-N
XLogP2.19
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
CID 91610986
(3Z,4E)-3-(1-fluoroprop-2-enylidene)-2-(methyliminomethyl)-5-(3-methyl-6-pyrrolidin-1-yl-2H-pyrimidine-4-carboximidoyl)hexa-1,4-diene-1,6-diamine
CID 173709198
5-butyl-3-methylidene-6-[(2E)-2-prop-2-enylideneheptyl]-9,10-dihydro-7H-1,4,6-benzotriazonin-2-amine
CID 137532817
8,9-dimethylidene-2,10-dihydro-1H-pyrrolo[1,2-a]perimidine
CID 144077363
2,11-Diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),4,8,10,12,14,16-heptaene
CID 144077383
4-Methylidene-8-propan-2-yl-3-(pyrrolidin-1-ylmethyl)pyrido[1,2-a]pyrimidine
CID 166703350
N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide
CID 167287524
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

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?
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 (CID 177040302) 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.
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?
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 is [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?
The InChIKey is QITBEKAJGWDQIO-XINBEAJESA-N. The full InChI is InChI=1S/C16H21N5/c1-3-20(2)15-6-8-19-16-12(15)7-9-21(16)11-4-5-13(17)14(18)10-11/h4-5,10,17-18H,3,6-9H2,1-2H3/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?
1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 283.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 177040302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).