N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C18H23N3O3 — CID 90640015

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCc3nc[nH]c3C2)cc1OC
InChIInChI=1S/C18H23N3O3/c1-23-16-6-3-12(9-17(16)24-2)7-8-19-18(22)13-4-5-14-15(10-13)21-11-20-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVECCBUKDTHDTNZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.89
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 90640015) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID90640015
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCc3nc[nH]c3C2)cc1OC
InChIInChI=1S/C18H23N3O3/c1-23-16-6-3-12(9-17(16)24-2)7-8-19-18(22)13-4-5-14-15(10-13)21-11-20-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVECCBUKDTHDTNZ-UHFFFAOYSA-N
XLogP1.89
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662860
(5R)-N-[(2-methoxy-4-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662125
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 53193924
(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662008
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640134
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 91628324
(4R)-N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 95862542
N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90639994
N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide
CID 84578601
N-[(2-propan-2-yloxy-4-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640227

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 90640015) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is COc1ccc(CCNC(=O)C2CCc3nc[nH]c3C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is VECCBUKDTHDTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-16-6-3-12(9-17(16)24-2)7-8-19-18(22)13-4-5-14-15(10-13)21-11-20-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90640015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).