N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide

C17H31N7O2 — CID 111385454

IUPACN-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H31N7O2/c1-17(2,3)21-14(25)12-20-15(18-4)19-9-7-11-24-16(26)23-10-6-5-8-13(23)22-24/h5-12H2,1-4H3,(H,21,25)(H2,18,19,20)
InChIKeyRTJVLARMNNMBJP-UHFFFAOYSA-N
MW365.48 g/mol
LogP-0.15
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide (PubChem CID 111385454) has the molecular formula C17H31N7O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide
PubChem CID111385454
Molecular FormulaC17H31N7O2
Molecular Weight365.48 g/mol
Exact Mass365.25
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H31N7O2/c1-17(2,3)21-14(25)12-20-15(18-4)19-9-7-11-24-16(26)23-10-6-5-8-13(23)22-24/h5-12H2,1-4H3,(H,21,25)(H2,18,19,20)
InChIKeyRTJVLARMNNMBJP-UHFFFAOYSA-N
XLogP-0.15
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide (CID 111385454) is N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide?
The InChIKey is RTJVLARMNNMBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O2/c1-17(2,3)21-14(25)12-20-15(18-4)19-9-7-11-24-16(26)23-10-6-5-8-13(23)22-24/h5-12H2,1-4H3,(H,21,25)(H2,18,19,20).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide has a molecular weight of 365.48 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).