N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide

C22H25N3O2 — CID 129168538

IUPACN-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc2c1CCC[C@@H]2CCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H25N3O2/c1-27-21-9-3-7-17-15(5-2-8-18(17)21)6-4-12-23-22(26)16-10-11-19-20(13-16)25-14-24-19/h3,7,9-11,13-15H,2,4-6,8,12H2,1H3,(H,23,26)(H,24,25)/t15-/m1/s1
InChIKeyMBIWCTKJLWWHGP-OAHLLOKOSA-N
MW363.46 g/mol
LogP4.20
Rot. Bonds6

About N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide

N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide (PubChem CID 129168538) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide
PubChem CID129168538
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc2c1CCC[C@@H]2CCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H25N3O2/c1-27-21-9-3-7-17-15(5-2-8-18(17)21)6-4-12-23-22(26)16-10-11-19-20(13-16)25-14-24-19/h3,7,9-11,13-15H,2,4-6,8,12H2,1H3,(H,23,26)(H,24,25)/t15-/m1/s1
InChIKeyMBIWCTKJLWWHGP-OAHLLOKOSA-N
XLogP4.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4,5-trimethoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 146025489
N-[3-[(1S)-7-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide
CID 129168649
N-[3-(2-methoxyethoxy)propyl]-3H-benzimidazole-5-carboxamide
CID 60668649
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110795807
N-[2-(4-hydroxycyclohexyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 162475309
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108540850
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110793668
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318
N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110795781

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide (CID 129168538) is N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide is COc1cccc2c1CCC[C@@H]2CCCNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is MBIWCTKJLWWHGP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-27-21-9-3-7-17-15(5-2-8-18(17)21)6-4-12-23-22(26)16-10-11-19-20(13-16)25-14-24-19/h3,7,9-11,13-15H,2,4-6,8,12H2,1H3,(H,23,26)(H,24,25)/t15-/m1/s1.
What are the key properties of N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide?
N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 129168538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).