1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one

C26H42N4O — CID 21186476

IUPAC1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CN(C)C)c2ccccc21
InChIInChI=1S/C26H42N4O/c1-4-29-24-14-10-11-15-25(24)30(26(29)31)23-16-17-28(20-22(23)19-27(2)3)18-21-12-8-6-5-7-9-13-21/h10-11,14-15,21-23H,4-9,12-13,16-20H2,1-3H3
InChIKeyQNFMFRDWRWKNDA-UHFFFAOYSA-N
MW426.65 g/mol
LogP4.61
Rot. Bonds6

About 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one

1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 21186476) has the molecular formula C26H42N4O and a molecular weight of 426.65 g/mol. Its IUPAC name is 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID21186476
Molecular FormulaC26H42N4O
Molecular Weight426.65 g/mol
Exact Mass426.34
IUPAC Name1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CN(C)C)c2ccccc21
InChIInChI=1S/C26H42N4O/c1-4-29-24-14-10-11-15-25(24)30(26(29)31)23-16-17-28(20-22(23)19-27(2)3)18-21-12-8-6-5-7-9-13-21/h10-11,14-15,21-23H,4-9,12-13,16-20H2,1-3H3
InChIKeyQNFMFRDWRWKNDA-UHFFFAOYSA-N
XLogP4.61
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 21186476) is 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CN(C)C)c2ccccc21.
What is the InChIKey of 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is QNFMFRDWRWKNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O/c1-4-29-24-14-10-11-15-25(24)30(26(29)31)23-16-17-28(20-22(23)19-27(2)3)18-21-12-8-6-5-7-9-13-21/h10-11,14-15,21-23H,4-9,12-13,16-20H2,1-3H3.
What are the key properties of 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 426.65 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclooctylmethyl)-3-[(dimethylamino)methyl]piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 21186476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).