[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid

C18H18N4O3 — CID 68884690

IUPAC[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccc(CNCc3ccccn3)cc2)c1NC(=O)O
InChIInChI=1S/C18H18N4O3/c1-12-16(21-18(23)24)17(25-22-12)14-7-5-13(6-8-14)10-19-11-15-4-2-3-9-20-15/h2-9,19,21H,10-11H2,1H3,(H,23,24)
InChIKeyHJLOBCPVLNWLGP-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.42
Rot. Bonds6

About [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid

[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid (PubChem CID 68884690) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
PubChem CID68884690
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccc(CNCc3ccccn3)cc2)c1NC(=O)O
InChIInChI=1S/C18H18N4O3/c1-12-16(21-18(23)24)17(25-22-12)14-7-5-13(6-8-14)10-19-11-15-4-2-3-9-20-15/h2-9,19,21H,10-11H2,1H3,(H,23,24)
InChIKeyHJLOBCPVLNWLGP-UHFFFAOYSA-N
XLogP3.42
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
CID 68883276
1-(4-methylphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 44782427
[3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid
CID 68883689
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
N'-(3-methyl-5-phenyl-1,2-oxazol-4-yl)oxamide
CID 119043716
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
1-[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]-3-(2,2,2-trifluoroethyl)urea
CID 141295939
1-[4-(methoxymethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 60751892
azane;methane;[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methanamine
CID 158212763
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
N-dodecyl-4-[(pyridin-2-ylmethylamino)methyl]benzamide
CID 174467580
[5-(6-bromonaphthalen-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 123178484

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The IUPAC name of [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid (CID 68884690) is [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid.
What is the SMILES notation for [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The canonical SMILES for [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid is Cc1noc(-c2ccc(CNCc3ccccn3)cc2)c1NC(=O)O.
What is the InChIKey of [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The InChIKey is HJLOBCPVLNWLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12-16(21-18(23)24)17(25-22-12)14-7-5-13(6-8-14)10-19-11-15-4-2-3-9-20-15/h2-9,19,21H,10-11H2,1H3,(H,23,24).
What are the key properties of [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid has a molecular weight of 338.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid is sourced from PubChem (CID 68884690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).