N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide

C27H23N3O4 — CID 54689035

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide
SMILESCCC(c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H23N3O4/c1-2-18(24-25(31)19-10-3-6-13-22(19)34-27(24)33)16-8-7-9-17(14-16)26(32)28-15-23-29-20-11-4-5-12-21(20)30-23/h3-14,18,31H,2,15H2,1H3,(H,28,32)(H,29,30)
InChIKeyWTQVSVUYWWAYEA-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.85
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide

N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide (PubChem CID 54689035) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide
PubChem CID54689035
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide
SMILESCCC(c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H23N3O4/c1-2-18(24-25(31)19-10-3-6-13-22(19)34-27(24)33)16-8-7-9-17(14-16)26(32)28-15-23-29-20-11-4-5-12-21(20)30-23/h3-14,18,31H,2,15H2,1H3,(H,28,32)(H,29,30)
InChIKeyWTQVSVUYWWAYEA-UHFFFAOYSA-N
XLogP4.85
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide (CID 54689035) is N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide is CCC(c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide?
The InChIKey is WTQVSVUYWWAYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-2-18(24-25(31)19-10-3-6-13-22(19)34-27(24)33)16-8-7-9-17(14-16)26(32)28-15-23-29-20-11-4-5-12-21(20)30-23/h3-14,18,31H,2,15H2,1H3,(H,28,32)(H,29,30).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide?
N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide has a molecular weight of 453.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide is sourced from PubChem (CID 54689035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).