tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate

C23H40N6O2 — CID 111887655

IUPACtert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H40N6O2/c1-5-24-21(25-13-10-14-26-22(30)31-23(2,3)4)28-18-19-11-12-20(27-17-19)29-15-8-6-7-9-16-29/h11-12,17H,5-10,13-16,18H2,1-4H3,(H,26,30)(H2,24,25,28)
InChIKeyYWNGBINHANYUIR-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.43
Rot. Bonds8

About tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887655) has the molecular formula C23H40N6O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887655
Molecular FormulaC23H40N6O2
Molecular Weight432.61 g/mol
Exact Mass432.32
IUPAC Nametert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H40N6O2/c1-5-24-21(25-13-10-14-26-22(30)31-23(2,3)4)28-18-19-11-12-20(27-17-19)29-15-8-6-7-9-16-29/h11-12,17H,5-10,13-16,18H2,1-4H3,(H,26,30)(H2,24,25,28)
InChIKeyYWNGBINHANYUIR-UHFFFAOYSA-N
XLogP3.43
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
tert-butyl N-[3-[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886241
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
CID 111693404
tert-butyl N-[2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885588
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392808
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652162
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409415
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (CID 111887655) is tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is YWNGBINHANYUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2/c1-5-24-21(25-13-10-14-26-22(30)31-23(2,3)4)28-18-19-11-12-20(27-17-19)29-15-8-6-7-9-16-29/h11-12,17H,5-10,13-16,18H2,1-4H3,(H,26,30)(H2,24,25,28).
What are the key properties of tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 432.61 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).