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

C17H24N6O — CID 57288382

IUPAC4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILESC/N=C(\N)NCC1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C17H24N6O/c1-19-17(18)22-10-11-2-4-12(5-3-11)16(24)23-14-7-9-21-15-13(14)6-8-20-15/h6-9,11-12H,2-5,10H2,1H3,(H3,18,19,22)(H2,20,21,23,24)
InChIKeyTYVXRKSTPTZNJB-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.84
Rot. Bonds4

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

4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (PubChem CID 57288382) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
PubChem CID57288382
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILESC/N=C(\N)NCC1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C17H24N6O/c1-19-17(18)22-10-11-2-4-12(5-3-11)16(24)23-14-7-9-21-15-13(14)6-8-20-15/h6-9,11-12H,2-5,10H2,1H3,(H3,18,19,22)(H2,20,21,23,24)
InChIKeyTYVXRKSTPTZNJB-UHFFFAOYSA-N
XLogP1.84
TPSA108.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.84
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-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (CID 57288382) is 4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is C/N=C(\N)NCC1CCC(C(=O)Nc2ccnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The InChIKey is TYVXRKSTPTZNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-19-17(18)22-10-11-2-4-12(5-3-11)16(24)23-14-7-9-21-15-13(14)6-8-20-15/h6-9,11-12H,2-5,10H2,1H3,(H3,18,19,22)(H2,20,21,23,24).
What are the key properties of 4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 57288382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).