N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine

C20H21ClN4O2 — CID 45193579

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
SMILESClc1ccc(-c2noc(CN(Cc3ccncc3)CC3CCCO3)n2)cc1
InChIInChI=1S/C20H21ClN4O2/c21-17-5-3-16(4-6-17)20-23-19(27-24-20)14-25(13-18-2-1-11-26-18)12-15-7-9-22-10-8-15/h3-10,18H,1-2,11-14H2
InChIKeyFBJZOCNSFYYLRC-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.97
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 45193579) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
PubChem CID45193579
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
SMILESClc1ccc(-c2noc(CN(Cc3ccncc3)CC3CCCO3)n2)cc1
InChIInChI=1S/C20H21ClN4O2/c21-17-5-3-16(4-6-17)20-23-19(27-24-20)14-25(13-18-2-1-11-26-18)12-15-7-9-22-10-8-15/h3-10,18H,1-2,11-14H2
InChIKeyFBJZOCNSFYYLRC-UHFFFAOYSA-N
XLogP3.97
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 60565455
1-[(2S)-oxolan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 39973516
1-[(2S)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)-N-(thiophen-2-ylmethyl)methanamine
CID 95904603
N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 74230946
2-[benzyl-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]ethanol
CID 42287027
N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 49309251
N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 45245587
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 77086337
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-N-(furan-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 60585191
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 99932972
2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78820897
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-(furan-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 47078030

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine (CID 45193579) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine is Clc1ccc(-c2noc(CN(Cc3ccncc3)CC3CCCO3)n2)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The InChIKey is FBJZOCNSFYYLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-17-5-3-16(4-6-17)20-23-19(27-24-20)14-25(13-18-2-1-11-26-18)12-15-7-9-22-10-8-15/h3-10,18H,1-2,11-14H2.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 384.87 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 45193579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).