ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate

C24H23N3O3 — CID 139890877

IUPACethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1nc2ccccc2n1Cc1cccc2ccccc12
InChIInChI=1S/C24H23N3O3/c1-2-30-23(29)15-14-22(28)26-24-25-20-12-5-6-13-21(20)27(24)16-18-10-7-9-17-8-3-4-11-19(17)18/h3-13H,2,14-16H2,1H3,(H,25,26,28)
InChIKeyRTAYNPQHXZSMHG-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.52
Rot. Bonds7

About ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate

ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate (PubChem CID 139890877) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate
PubChem CID139890877
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Nameethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1nc2ccccc2n1Cc1cccc2ccccc12
InChIInChI=1S/C24H23N3O3/c1-2-30-23(29)15-14-22(28)26-24-25-20-12-5-6-13-21(20)27(24)16-18-10-7-9-17-8-3-4-11-19(17)18/h3-13H,2,14-16H2,1H3,(H,25,26,28)
InChIKeyRTAYNPQHXZSMHG-UHFFFAOYSA-N
XLogP4.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]methyl]butanamide
CID 16968882
N-[2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]ethyl]butanamide
CID 16974420
ethyl 2-[3-(naphthalen-1-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 14423769
ethyl 3-[2-(propylamino)benzimidazol-1-yl]propanoate
CID 82359735
ethyl 2-[2-(methylamino)benzimidazol-1-yl]acetate
CID 10376688
N-[3-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]propyl]propanamide
CID 16980695
2-tert-butyl-1-(naphthalen-1-ylmethyl)benzimidazole
CID 18811357
7-amino-N-(1-ethylbenzimidazol-2-yl)heptanamide
CID 119678504
2-amino-N-(1-ethylbenzimidazol-2-yl)acetamide;hydrochloride
CID 119265457
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010
2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]sulfanylacetamide
CID 817609
4-methoxy-N-(1-propylbenzimidazol-2-yl)butanamide
CID 35280168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate (CID 139890877) is ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1nc2ccccc2n1Cc1cccc2ccccc12.
What is the InChIKey of ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate?
The InChIKey is RTAYNPQHXZSMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-30-23(29)15-14-22(28)26-24-25-20-12-5-6-13-21(20)27(24)16-18-10-7-9-17-8-3-4-11-19(17)18/h3-13H,2,14-16H2,1H3,(H,25,26,28).
What are the key properties of ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate?
ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate has a molecular weight of 401.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 139890877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).