N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C20H25N5O2 — CID 111076600

IUPACN-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H25N5O2/c1-27-18-9-5-8-17(13-18)23-19(21)22-14-15-6-4-7-16(12-15)24-20(26)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,26)(H3,21,22,23)
InChIKeyGLAKRTGTGXIGAB-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.25
Rot. Bonds5

About N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111076600) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111076600
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H25N5O2/c1-27-18-9-5-8-17(13-18)23-19(21)22-14-15-6-4-7-16(12-15)24-20(26)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,26)(H3,21,22,23)
InChIKeyGLAKRTGTGXIGAB-UHFFFAOYSA-N
XLogP3.25
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.25
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

N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076620
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076682
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076617
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934
1-(3-methoxyphenyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048806
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111099727

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111076600) is N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is COc1cccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is GLAKRTGTGXIGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-27-18-9-5-8-17(13-18)23-19(21)22-14-15-6-4-7-16(12-15)24-20(26)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,26)(H3,21,22,23).
What are the key properties of N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111076600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).