methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate

C18H28N4O3 — CID 111063857

IUPACmethyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C18H28N4O3/c1-4-22-9-5-6-14(22)12-21-18(19)20-11-13-7-8-16(24-2)15(10-13)17(23)25-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H3,19,20,21)
InChIKeyYKDOXACWQTVURN-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.37
Rot. Bonds7

About methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 111063857) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID111063857
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C18H28N4O3/c1-4-22-9-5-6-14(22)12-21-18(19)20-11-13-7-8-16(24-2)15(10-13)17(23)25-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H3,19,20,21)
InChIKeyYKDOXACWQTVURN-UHFFFAOYSA-N
XLogP1.37
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine
CID 111032722
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550
methyl N-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111066315
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate (CID 111063857) is methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate is CCN1CCCC1CN/C(N)=N/Cc1ccc(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is YKDOXACWQTVURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-22-9-5-6-14(22)12-21-18(19)20-11-13-7-8-16(24-2)15(10-13)17(23)25-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H3,19,20,21).
What are the key properties of methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 348.45 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111063857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).