3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C22H24N4O — CID 119771116

IUPAC3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N4O/c23-20-16-10-9-15(11-16)19(20)22(27)24-12-13-5-7-14(8-6-13)21-25-17-3-1-2-4-18(17)26-21/h1-8,15-16,19-20H,9-12,23H2,(H,24,27)(H,25,26)
InChIKeyPTXQPIKNEVWTMA-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.22
Rot. Bonds4

About 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 119771116) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID119771116
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N4O/c23-20-16-10-9-15(11-16)19(20)22(27)24-12-13-5-7-14(8-6-13)21-25-17-3-1-2-4-18(17)26-21/h1-8,15-16,19-20H,9-12,23H2,(H,24,27)(H,25,26)
InChIKeyPTXQPIKNEVWTMA-UHFFFAOYSA-N
XLogP3.22
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 119771116) is 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is NC1C2CCC(C2)C1C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PTXQPIKNEVWTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c23-20-16-10-9-15(11-16)19(20)22(27)24-12-13-5-7-14(8-6-13)21-25-17-3-1-2-4-18(17)26-21/h1-8,15-16,19-20H,9-12,23H2,(H,24,27)(H,25,26).
What are the key properties of 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 119771116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).