2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C19H30N4O3 — CID 111654528

IUPAC2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOc1ccccc1C/N=C(\NCC(=O)N(C)C)NCC1CCCO1
InChIInChI=1S/C19H30N4O3/c1-4-25-17-10-6-5-8-15(17)12-20-19(22-14-18(24)23(2)3)21-13-16-9-7-11-26-16/h5-6,8,10,16H,4,7,9,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyNLQBKIHVVOMVEG-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.39
Rot. Bonds8

About 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111654528) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111654528
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOc1ccccc1C/N=C(\NCC(=O)N(C)C)NCC1CCCO1
InChIInChI=1S/C19H30N4O3/c1-4-25-17-10-6-5-8-15(17)12-20-19(22-14-18(24)23(2)3)21-13-16-9-7-11-26-16/h5-6,8,10,16H,4,7,9,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyNLQBKIHVVOMVEG-UHFFFAOYSA-N
XLogP1.39
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
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

2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111654709
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033771
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111651676
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033379
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046468
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138453
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111577852
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111654528) is 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCOc1ccccc1C/N=C(\NCC(=O)N(C)C)NCC1CCCO1.
What is the InChIKey of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is NLQBKIHVVOMVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-4-25-17-10-6-5-8-15(17)12-20-19(22-14-18(24)23(2)3)21-13-16-9-7-11-26-16/h5-6,8,10,16H,4,7,9,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 362.47 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111654528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).