2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide

C37H40N4O3 — CID 20739946

IUPAC2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCCC1OCc1ccccc1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C37H40N4O3/c42-35(41-31-7-4-8-33(31)44-22-23-5-2-1-3-6-23)28-11-14-30-32(18-28)40-34(39-30)27-9-12-29(13-10-27)38-36(43)37-19-24-15-25(20-37)17-26(16-24)21-37/h1-3,5-6,9-14,18,24-26,31,33H,4,7-8,15-17,19-22H2,(H,38,43)(H,39,40)(H,41,42)
InChIKeyWOALWRSFQIWBJS-UHFFFAOYSA-N
MW588.75 g/mol
LogP7.25
Rot. Bonds8

About 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide

2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20739946) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide
PubChem CID20739946
Molecular FormulaC37H40N4O3
Molecular Weight588.75 g/mol
Exact Mass588.31
IUPAC Name2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCCC1OCc1ccccc1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C37H40N4O3/c42-35(41-31-7-4-8-33(31)44-22-23-5-2-1-3-6-23)28-11-14-30-32(18-28)40-34(39-30)27-9-12-29(13-10-27)38-36(43)37-19-24-15-25(20-37)17-26(16-24)21-37/h1-3,5-6,9-14,18,24-26,31,33H,4,7-8,15-17,19-22H2,(H,38,43)(H,39,40)(H,41,42)
InChIKeyWOALWRSFQIWBJS-UHFFFAOYSA-N
XLogP7.25
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide (CID 20739946) is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide is O=C(NC1CCCC1OCc1ccccc1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is WOALWRSFQIWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c42-35(41-31-7-4-8-33(31)44-22-23-5-2-1-3-6-23)28-11-14-30-32(18-28)40-34(39-30)27-9-12-29(13-10-27)38-36(43)37-19-24-15-25(20-37)17-26(16-24)21-37/h1-3,5-6,9-14,18,24-26,31,33H,4,7-8,15-17,19-22H2,(H,38,43)(H,39,40)(H,41,42).
What are the key properties of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide?
2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 7.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(2-phenylmethoxycyclopentyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20739946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).