4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide

C18H26N6O — CID 18998529

IUPAC4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILES[H]/N=C(\N)N(C)C(C)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C18H26N6O/c1-11(24(2)18(19)20)12-3-5-13(6-4-12)17(25)23-15-8-10-22-16-14(15)7-9-21-16/h7-13H,3-6H2,1-2H3,(H3,19,20)(H2,21,22,23,25)
InChIKeyISBMDXNORCLDNE-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.52
Rot. Bonds4

About 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide

4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (PubChem CID 18998529) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
PubChem CID18998529
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILES[H]/N=C(\N)N(C)C(C)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C18H26N6O/c1-11(24(2)18(19)20)12-3-5-13(6-4-12)17(25)23-15-8-10-22-16-14(15)7-9-21-16/h7-13H,3-6H2,1-2H3,(H3,19,20)(H2,21,22,23,25)
InChIKeyISBMDXNORCLDNE-UHFFFAOYSA-N
XLogP2.52
TPSA110.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (CID 18998529) is 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is [H]/N=C(\N)N(C)C(C)C1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The InChIKey is ISBMDXNORCLDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-11(24(2)18(19)20)12-3-5-13(6-4-12)17(25)23-15-8-10-22-16-14(15)7-9-21-16/h7-13H,3-6H2,1-2H3,(H3,19,20)(H2,21,22,23,25).
What are the key properties of 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 18998529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).