CID 91445374

C18H25B4N5O2 — CID 91445374

IUPAC—
SMILESCN1CCN(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1.[B]B([B])[B]
InChIInChI=1S/C18H25N5O2.B4/c1-20-10-12-22(13-11-20)18(25)21-8-6-14(7-9-21)23-16-5-3-2-4-15(16)19-17(23)24;1-4(2)3/h2-5,14H,6-13H2,1H3,(H,19,24);
InChIKeyXEKQHAZBOUUCIP-UHFFFAOYSA-N
MW386.68 g/mol
LogP-0.19
Rot. Bonds1

About CID 91445374

CID 91445374 (PubChem CID 91445374) has the molecular formula C18H25B4N5O2 and a molecular weight of 386.68 g/mol.

Molecular Properties

Compound NameCID 91445374
PubChem CID91445374
Molecular FormulaC18H25B4N5O2
Molecular Weight386.68 g/mol
Exact Mass387.24
IUPAC Name—
SMILESCN1CCN(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1.[B]B([B])[B]
InChIInChI=1S/C18H25N5O2.B4/c1-20-10-12-22(13-11-20)18(25)21-8-6-14(7-9-21)23-16-5-3-2-4-15(16)19-17(23)24;1-4(2)3/h2-5,14H,6-13H2,1H3,(H,19,24);
InChIKeyXEKQHAZBOUUCIP-UHFFFAOYSA-N
XLogP-0.19
TPSA64.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863178
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
N-[2-(dimethylamino)-2-oxoethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 136577151
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
3-[1-(2-bromobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 44756975
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
N-(2-methylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 20605984
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245637
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801

Frequently Asked Questions

What is the IUPAC name of CID 91445374?
The IUPAC name of CID 91445374 (CID 91445374) is not available.
What is the SMILES notation for CID 91445374?
The canonical SMILES for CID 91445374 is CN1CCN(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1.[B]B([B])[B].
What is the InChIKey of CID 91445374?
The InChIKey is XEKQHAZBOUUCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.B4/c1-20-10-12-22(13-11-20)18(25)21-8-6-14(7-9-21)23-16-5-3-2-4-15(16)19-17(23)24;1-4(2)3/h2-5,14H,6-13H2,1H3,(H,19,24);.
What are the key properties of CID 91445374?
CID 91445374 has a molecular weight of 386.68 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91445374 is sourced from PubChem (CID 91445374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).