2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C20H35N5O3 — CID 110036649

IUPAC2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC(C)(C)C)nc1)NCC(=O)N(C)C
InChIInChI=1S/C20H35N5O3/c1-7-27-12-8-11-21-19(24-15-18(26)25(5)6)23-14-16-9-10-17(22-13-16)28-20(2,3)4/h9-10,13H,7-8,11-12,14-15H2,1-6H3,(H2,21,23,24)
InChIKeyLKRRPSMKRPBZDH-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.81
Rot. Bonds10

About 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110036649) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110036649
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC(C)(C)C)nc1)NCC(=O)N(C)C
InChIInChI=1S/C20H35N5O3/c1-7-27-12-8-11-21-19(24-15-18(26)25(5)6)23-14-16-9-10-17(22-13-16)28-20(2,3)4/h9-10,13H,7-8,11-12,14-15H2,1-6H3,(H2,21,23,24)
InChIKeyLKRRPSMKRPBZDH-UHFFFAOYSA-N
XLogP1.81
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-[[N-ethyl-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035197
2-[[N-(cyclohexylmethyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033737
N,N-dimethyl-2-[[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110036194
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110052461
2-[[N-[(4-methoxyphenyl)methyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035696
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111222677
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111222676
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111201751
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366111
2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365528

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110036649) is 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\Cc1ccc(OC(C)(C)C)nc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is LKRRPSMKRPBZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-7-27-12-8-11-21-19(24-15-18(26)25(5)6)23-14-16-9-10-17(22-13-16)28-20(2,3)4/h9-10,13H,7-8,11-12,14-15H2,1-6H3,(H2,21,23,24).
What are the key properties of 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 393.53 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-ethoxypropyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).