N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline

C20H21N5O — CID 169384196

IUPACN-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline
SMILESC(=NNc1ccccc1)c1ccc(-c2noc(CN3CCCC3)n2)cc1
InChIInChI=1S/C20H21N5O/c1-2-6-18(7-3-1)23-21-14-16-8-10-17(11-9-16)20-22-19(26-24-20)15-25-12-4-5-13-25/h1-3,6-11,14,23H,4-5,12-13,15H2
InChIKeyQIKCPUPTQJQIGW-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.78
Rot. Bonds6

About N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline

N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline (PubChem CID 169384196) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline
PubChem CID169384196
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline
SMILESC(=NNc1ccccc1)c1ccc(-c2noc(CN3CCCC3)n2)cc1
InChIInChI=1S/C20H21N5O/c1-2-6-18(7-3-1)23-21-14-16-8-10-17(11-9-16)20-22-19(26-24-20)15-25-12-4-5-13-25/h1-3,6-11,14,23H,4-5,12-13,15H2
InChIKeyQIKCPUPTQJQIGW-UHFFFAOYSA-N
XLogP3.78
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619659
3-(4-phenylmethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 46923435
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
N-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929041
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 26674950
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one
CID 168553356
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 43933224
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 9131317
5-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9047136
N-[3-(azepan-1-yl)propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115484

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline?
The IUPAC name of N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline (CID 169384196) is N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline.
What is the SMILES notation for N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline?
The canonical SMILES for N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline is C(=NNc1ccccc1)c1ccc(-c2noc(CN3CCCC3)n2)cc1.
What is the InChIKey of N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline?
The InChIKey is QIKCPUPTQJQIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-2-6-18(7-3-1)23-21-14-16-8-10-17(11-9-16)20-22-19(26-24-20)15-25-12-4-5-13-25/h1-3,6-11,14,23H,4-5,12-13,15H2.
What are the key properties of N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline?
N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline has a molecular weight of 347.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]aniline is sourced from PubChem (CID 169384196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).