2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

C20H34N6O — CID 111382654

IUPAC2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H34N6O/c1-20(2,3)25-18(27)15-24-19(21-4)23-14-16-9-10-17(22-13-16)26-11-7-5-6-8-12-26/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H,25,27)(H2,21,23,24)
InChIKeyUFRQAIGSZFHOHN-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.04
Rot. Bonds5

About 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111382654) has the molecular formula C20H34N6O and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
PubChem CID111382654
Molecular FormulaC20H34N6O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H34N6O/c1-20(2,3)25-18(27)15-24-19(21-4)23-14-16-9-10-17(22-13-16)26-11-7-5-6-8-12-26/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H,25,27)(H2,21,23,24)
InChIKeyUFRQAIGSZFHOHN-UHFFFAOYSA-N
XLogP2.04
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964182
2-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111767665
tert-butyl N-[2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885588
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610506
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385780
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111595234
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548
N-tert-butyl-2-[[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384749
N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382651

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (CID 111382654) is 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The InChIKey is UFRQAIGSZFHOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O/c1-20(2,3)25-18(27)15-24-19(21-4)23-14-16-9-10-17(22-13-16)26-11-7-5-6-8-12-26/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H,25,27)(H2,21,23,24).
What are the key properties of 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 374.53 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111382654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).