N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide

C19H22N4O2 — CID 20803123

IUPACN-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide
SMILESO=C(c1ccc(NC(=O)N2CCCc3[nH]cnc3CC2)cc1)C1CC1
InChIInChI=1S/C19H22N4O2/c24-18(13-3-4-13)14-5-7-15(8-6-14)22-19(25)23-10-1-2-16-17(9-11-23)21-12-20-16/h5-8,12-13H,1-4,9-11H2,(H,20,21)(H,22,25)
InChIKeyQTIBXQDQKQVDQX-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.03
Rot. Bonds3

About N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide

N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide (PubChem CID 20803123) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide
PubChem CID20803123
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide
SMILESO=C(c1ccc(NC(=O)N2CCCc3[nH]cnc3CC2)cc1)C1CC1
InChIInChI=1S/C19H22N4O2/c24-18(13-3-4-13)14-5-7-15(8-6-14)22-19(25)23-10-1-2-16-17(9-11-23)21-12-20-16/h5-8,12-13H,1-4,9-11H2,(H,20,21)(H,22,25)
InChIKeyQTIBXQDQKQVDQX-UHFFFAOYSA-N
XLogP3.03
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide?
The IUPAC name of N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide (CID 20803123) is N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide.
What is the SMILES notation for N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide?
The canonical SMILES for N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide is O=C(c1ccc(NC(=O)N2CCCc3[nH]cnc3CC2)cc1)C1CC1.
What is the InChIKey of N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide?
The InChIKey is QTIBXQDQKQVDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-18(13-3-4-13)14-5-7-15(8-6-14)22-19(25)23-10-1-2-16-17(9-11-23)21-12-20-16/h5-8,12-13H,1-4,9-11H2,(H,20,21)(H,22,25).
What are the key properties of N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide?
N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide is sourced from PubChem (CID 20803123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).