4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide

C20H22N4O2 — CID 120937714

IUPAC4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CCOCC1
InChIInChI=1S/C20H22N4O2/c21-13-20(9-11-26-12-10-20)19(25)22-15-7-5-14(6-8-15)18-23-16-3-1-2-4-17(16)24-18/h1-8H,9-13,21H2,(H,22,25)(H,23,24)
InChIKeyWPPALPXZMZOUBQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.92
Rot. Bonds4

About 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide

4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide (PubChem CID 120937714) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide
PubChem CID120937714
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CCOCC1
InChIInChI=1S/C20H22N4O2/c21-13-20(9-11-26-12-10-20)19(25)22-15-7-5-14(6-8-15)18-23-16-3-1-2-4-17(16)24-18/h1-8H,9-13,21H2,(H,22,25)(H,23,24)
InChIKeyWPPALPXZMZOUBQ-UHFFFAOYSA-N
XLogP2.92
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(1H-benzimidazol-2-ylmethyl)oxane-4-carboxamide
CID 120939430
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-(2-cyclobutyl-3H-benzimidazol-5-yl)oxane-4-carboxamide
CID 120940687
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
N-[4-(1H-benzimidazol-2-yl)phenyl]-2,2,2-trichloroacetamide
CID 1348553
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
trans-(1S,2S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 40820911
N-[4-(1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide
CID 2465476
1-(aminomethyl)-N-(1H-benzimidazol-2-yl)-4-methylcyclohexane-1-carboxamide
CID 115442160
4-(aminomethyl)-N-(2-phenyl-4-pyridinyl)oxane-4-carboxamide
CID 120941121
4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide
CID 120928265

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide (CID 120937714) is 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide is NCC1(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide?
The InChIKey is WPPALPXZMZOUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-13-20(9-11-26-12-10-20)19(25)22-15-7-5-14(6-8-15)18-23-16-3-1-2-4-17(16)24-18/h1-8H,9-13,21H2,(H,22,25)(H,23,24).
What are the key properties of 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 120937714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).