N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide

C23H30N4O2 — CID 111576909

IUPACN-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C23H30N4O2/c1-2-24-23(27-16-22(28)25-14-18-8-4-3-5-9-18)26-15-20-10-6-7-11-21(20)29-17-19-12-13-19/h3-11,19H,2,12-17H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyVPQDKRUSOCQWLH-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.85
Rot. Bonds10

About N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide

N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide (PubChem CID 111576909) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
PubChem CID111576909
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C23H30N4O2/c1-2-24-23(27-16-22(28)25-14-18-8-4-3-5-9-18)26-15-20-10-6-7-11-21(20)29-17-19-12-13-19/h3-11,19H,2,12-17H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyVPQDKRUSOCQWLH-UHFFFAOYSA-N
XLogP2.85
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111577076
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111577032
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111576886
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111986047
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111577514
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111881186
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111577237
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111576637
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384751

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide (CID 111576909) is N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccccc1OCC1CC1)NCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The InChIKey is VPQDKRUSOCQWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-2-24-23(27-16-22(28)25-14-18-8-4-3-5-9-18)26-15-20-10-6-7-11-21(20)29-17-19-12-13-19/h3-11,19H,2,12-17H2,1H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide has a molecular weight of 394.52 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111576909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).