(1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine

C21H21Cl2N3O — CID 52835757

IUPAC(1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
SMILESC[C@@H](c1ccccc1)N(Cc1nnc(-c2ccc(Cl)cc2Cl)o1)CC1CC1
InChIInChI=1S/C21H21Cl2N3O/c1-14(16-5-3-2-4-6-16)26(12-15-7-8-15)13-20-24-25-21(27-20)18-10-9-17(22)11-19(18)23/h2-6,9-11,14-15H,7-8,12-13H2,1H3/t14-/m0/s1
InChIKeyIOAPCIOZTQWIJL-AWEZNQCLSA-N
MW402.33 g/mol
LogP6.02
Rot. Bonds7

About (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine

(1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine (PubChem CID 52835757) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
PubChem CID52835757
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name(1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
SMILESC[C@@H](c1ccccc1)N(Cc1nnc(-c2ccc(Cl)cc2Cl)o1)CC1CC1
InChIInChI=1S/C21H21Cl2N3O/c1-14(16-5-3-2-4-6-16)26(12-15-7-8-15)13-20-24-25-21(27-20)18-10-9-17(22)11-19(18)23/h2-6,9-11,14-15H,7-8,12-13H2,1H3/t14-/m0/s1
InChIKeyIOAPCIOZTQWIJL-AWEZNQCLSA-N
XLogP6.02
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine with MolForge

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Related Compounds

2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]acetamide
CID 47395100
(1R)-1-(2,4-dichlorophenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 95934999
(3S)-1-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-ol
CID 111123204
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenoxy)-N-propan-2-ylacetamide
CID 55332629
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-1-cyclopropylethanol
CID 111858727
N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 47521064
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-(2-methoxyethyl)amino]ethanol
CID 111103173
N-(5-chloro-2-cyanophenyl)-2-[cyclopropylmethyl(1-phenylethyl)amino]acetamide
CID 86876459
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 8557942
1-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-3-carboxamide
CID 47524949
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 47523586

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine (CID 52835757) is (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine is C[C@@H](c1ccccc1)N(Cc1nnc(-c2ccc(Cl)cc2Cl)o1)CC1CC1.
What is the InChIKey of (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The InChIKey is IOAPCIOZTQWIJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-14(16-5-3-2-4-6-16)26(12-15-7-8-15)13-20-24-25-21(27-20)18-10-9-17(22)11-19(18)23/h2-6,9-11,14-15H,7-8,12-13H2,1H3/t14-/m0/s1.
What are the key properties of (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
(1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine has a molecular weight of 402.33 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(cyclopropylmethyl)-N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine is sourced from PubChem (CID 52835757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).