1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine

C14H21N5 — CID 122081856

IUPAC1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
SMILESCCC(C)N/C(N)=N/CCc1c[nH]c2ncccc12
InChIInChI=1S/C14H21N5/c1-3-10(2)19-14(15)17-8-6-11-9-18-13-12(11)5-4-7-16-13/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyKMCIAZWGEBPNPV-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.81
Rot. Bonds5

About 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine

1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine (PubChem CID 122081856) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
PubChem CID122081856
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
SMILESCCC(C)N/C(N)=N/CCc1c[nH]c2ncccc12
InChIInChI=1S/C14H21N5/c1-3-10(2)19-14(15)17-8-6-11-9-18-13-12(11)5-4-7-16-13/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyKMCIAZWGEBPNPV-UHFFFAOYSA-N
XLogP1.81
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine
CID 111117715
1-butan-2-yl-2-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111464833
1-(diaminomethylidene)-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 134604131
2-(2-methylpropyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 122081853
1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 110920367
1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
CID 110921044
1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
CID 110062321
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol
CID 104980429
1-butan-2-yl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110920589
1-butan-2-yl-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110920131
4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]pentanoic acid
CID 120535022

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine (CID 122081856) is 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine is CCC(C)N/C(N)=N/CCc1c[nH]c2ncccc12.
What is the InChIKey of 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine?
The InChIKey is KMCIAZWGEBPNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-3-10(2)19-14(15)17-8-6-11-9-18-13-12(11)5-4-7-16-13/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,16,18)(H3,15,17,19).
What are the key properties of 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine?
1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine has a molecular weight of 259.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 122081856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).