N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C16H20N4O2 — CID 91628982

IUPACN-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCCn1ccnc1C1CC1)c1noc2c1CCCC2
InChIInChI=1S/C16H20N4O2/c21-16(14-12-3-1-2-4-13(12)22-19-14)18-8-10-20-9-7-17-15(20)11-5-6-11/h7,9,11H,1-6,8,10H2,(H,18,21)
InChIKeyIQBWATCVJPYMHQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.06
Rot. Bonds5

About N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 91628982) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID91628982
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCCn1ccnc1C1CC1)c1noc2c1CCCC2
InChIInChI=1S/C16H20N4O2/c21-16(14-12-3-1-2-4-13(12)22-19-14)18-8-10-20-9-7-17-15(20)11-5-6-11/h7,9,11H,1-6,8,10H2,(H,18,21)
InChIKeyIQBWATCVJPYMHQ-UHFFFAOYSA-N
XLogP2.06
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 91628982) is N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NCCn1ccnc1C1CC1)c1noc2c1CCCC2.
What is the InChIKey of N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is IQBWATCVJPYMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-16(14-12-3-1-2-4-13(12)22-19-14)18-8-10-20-9-7-17-15(20)11-5-6-11/h7,9,11H,1-6,8,10H2,(H,18,21).
What are the key properties of N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 91628982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).