(1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine

C24H30N4O3 — CID 8998488

IUPAC(1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCCc1ccc([C@@H](N[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C(C)C)cc1
InChIInChI=1S/C24H30N4O3/c1-5-6-7-18-8-10-19(11-9-18)22(16(2)3)25-17(4)23-26-27-24(31-23)20-12-14-21(15-13-20)28(29)30/h8-17,22,25H,5-7H2,1-4H3/t17-,22+/m1/s1
InChIKeyDZHHTZCMDIBWCE-VGSWGCGISA-N
MW422.53 g/mol
LogP6.04
Rot. Bonds10

About (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine

(1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 8998488) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
PubChem CID8998488
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCCc1ccc([C@@H](N[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C(C)C)cc1
InChIInChI=1S/C24H30N4O3/c1-5-6-7-18-8-10-19(11-9-18)22(16(2)3)25-17(4)23-26-27-24(31-23)20-12-14-21(15-13-20)28(29)30/h8-17,22,25H,5-7H2,1-4H3/t17-,22+/m1/s1
InChIKeyDZHHTZCMDIBWCE-VGSWGCGISA-N
XLogP6.04
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-butylphenyl)acetate
CID 8835503
(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine
CID 8636329
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996145
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996140
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
CID 8925136
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 9129702

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine (CID 8998488) is (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine is CCCCc1ccc([C@@H](N[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C(C)C)cc1.
What is the InChIKey of (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is DZHHTZCMDIBWCE-VGSWGCGISA-N. The full InChI is InChI=1S/C24H30N4O3/c1-5-6-7-18-8-10-19(11-9-18)22(16(2)3)25-17(4)23-26-27-24(31-23)20-12-14-21(15-13-20)28(29)30/h8-17,22,25H,5-7H2,1-4H3/t17-,22+/m1/s1.
What are the key properties of (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
(1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 422.53 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 8998488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).