2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide

C19H33N5O2 — CID 111383840

IUPAC2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESCCCCOc1ncccc1C/N=C(\NCC)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H33N5O2/c1-6-8-12-26-17-15(10-9-11-21-17)13-22-18(20-7-2)23-14-16(25)24-19(3,4)5/h9-11H,6-8,12-14H2,1-5H3,(H,24,25)(H2,20,22,23)
InChIKeyNHPPFIFLFAUYIS-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.23
Rot. Bonds9

About 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide

2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111383840) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
PubChem CID111383840
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESCCCCOc1ncccc1C/N=C(\NCC)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H33N5O2/c1-6-8-12-26-17-15(10-9-11-21-17)13-22-18(20-7-2)23-14-16(25)24-19(3,4)5/h9-11H,6-8,12-14H2,1-5H3,(H,24,25)(H2,20,22,23)
InChIKeyNHPPFIFLFAUYIS-UHFFFAOYSA-N
XLogP2.23
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233
N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382827
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344604
N-tert-butyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110969575
1-(3-butoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111239339
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937484
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314096
1-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
N-tert-butyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382595
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384751

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide (CID 111383840) is 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide is CCCCOc1ncccc1C/N=C(\NCC)NCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide?
The InChIKey is NHPPFIFLFAUYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-6-8-12-26-17-15(10-9-11-21-17)13-22-18(20-7-2)23-14-16(25)24-19(3,4)5/h9-11H,6-8,12-14H2,1-5H3,(H,24,25)(H2,20,22,23).
What are the key properties of 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide?
2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 363.51 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111383840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).