4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

C16H22ClN5O4 — CID 66530843

IUPAC4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1cc(CNCCNC(=O)c2nonc2N)c(Cl)cc1OC(C)C
InChIInChI=1S/C16H22ClN5O4/c1-9(2)25-13-7-11(17)10(6-12(13)24-3)8-19-4-5-20-16(23)14-15(18)22-26-21-14/h6-7,9,19H,4-5,8H2,1-3H3,(H2,18,22)(H,20,23)
InChIKeyLBYMSUQWWRCNRL-UHFFFAOYSA-N
MW383.84 g/mol
LogP1.62
Rot. Bonds9

About 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 66530843) has the molecular formula C16H22ClN5O4 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID66530843
Molecular FormulaC16H22ClN5O4
Molecular Weight383.84 g/mol
Exact Mass383.14
IUPAC Name4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1cc(CNCCNC(=O)c2nonc2N)c(Cl)cc1OC(C)C
InChIInChI=1S/C16H22ClN5O4/c1-9(2)25-13-7-11(17)10(6-12(13)24-3)8-19-4-5-20-16(23)14-15(18)22-26-21-14/h6-7,9,19H,4-5,8H2,1-3H3,(H2,18,22)(H,20,23)
InChIKeyLBYMSUQWWRCNRL-UHFFFAOYSA-N
XLogP1.62
TPSA124.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17285749
4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride
CID 21233297
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 66535235
4-amino-N-[2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293086
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293077
4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4718519
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530984
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 66530881
1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
CID 117395306
4-amino-N-[2-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4718297

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 66530843) is 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is COc1cc(CNCCNC(=O)c2nonc2N)c(Cl)cc1OC(C)C.
What is the InChIKey of 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is LBYMSUQWWRCNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O4/c1-9(2)25-13-7-11(17)10(6-12(13)24-3)8-19-4-5-20-16(23)14-15(18)22-26-21-14/h6-7,9,19H,4-5,8H2,1-3H3,(H2,18,22)(H,20,23).
What are the key properties of 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 66530843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).