(5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C19H21N3O — CID 95177923

IUPAC(5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCn1c(CN[C@@H]2CCCOc3ccccc32)nc2ccccc21
InChIInChI=1S/C19H21N3O/c1-22-17-10-4-3-8-16(17)21-19(22)13-20-15-9-6-12-23-18-11-5-2-7-14(15)18/h2-5,7-8,10-11,15,20H,6,9,12-13H2,1H3/t15-/m1/s1
InChIKeyIPPQWAQHCXGPPI-OAHLLOKOSA-N
MW307.40 g/mol
LogP3.58
Rot. Bonds3

About (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 95177923) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID95177923
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCn1c(CN[C@@H]2CCCOc3ccccc32)nc2ccccc21
InChIInChI=1S/C19H21N3O/c1-22-17-10-4-3-8-16(17)21-19(22)13-20-15-9-6-12-23-18-11-5-2-7-14(15)18/h2-5,7-8,10-11,15,20H,6,9,12-13H2,1H3/t15-/m1/s1
InChIKeyIPPQWAQHCXGPPI-OAHLLOKOSA-N
XLogP3.58
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

(1S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 95177731
N-[(1-methylbenzimidazol-2-yl)methyl]oxan-4-amine
CID 63001270
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111597779
trans-(1R,2R)-2-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexan-1-ol
CID 98562090
2,2,3,3-tetramethyl-N-[(1-methylbenzimidazol-2-yl)methyl]cyclopropan-1-amine
CID 79351807
3-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexan-1-ol
CID 63002126
N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115896851
N-[(1-methylbenzimidazol-2-yl)methyl]-4-propylcyclohexan-1-amine
CID 60665222
4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509662
N-[(1-methylbenzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 154747523
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139817
3-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 115639506

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 95177923) is (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cn1c(CN[C@@H]2CCCOc3ccccc32)nc2ccccc21.
What is the InChIKey of (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is IPPQWAQHCXGPPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N3O/c1-22-17-10-4-3-8-16(17)21-19(22)13-20-15-9-6-12-23-18-11-5-2-7-14(15)18/h2-5,7-8,10-11,15,20H,6,9,12-13H2,1H3/t15-/m1/s1.
What are the key properties of (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 307.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 95177923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).