(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid

C16H27N3O2 — CID 90655304

IUPAC(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2
InChIInChI=1S/C16H27N3O2/c1-12(2)5-9-19-11-18-13-10-16(15(20)21,6-3-8-17)7-4-14(13)19/h11-12H,3-10,17H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyITXVEBBSPNHPTI-MRXNPFEDSA-N
MW293.41 g/mol
LogP2.23
Rot. Bonds7

About (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid

(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid (PubChem CID 90655304) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
PubChem CID90655304
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2
InChIInChI=1S/C16H27N3O2/c1-12(2)5-9-19-11-18-13-10-16(15(20)21,6-3-8-17)7-4-14(13)19/h11-12H,3-10,17H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyITXVEBBSPNHPTI-MRXNPFEDSA-N
XLogP2.23
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid?
The IUPAC name of (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid (CID 90655304) is (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid?
The canonical SMILES for (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid is CC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2.
What is the InChIKey of (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid?
The InChIKey is ITXVEBBSPNHPTI-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(2)5-9-19-11-18-13-10-16(15(20)21,6-3-8-17)7-4-14(13)19/h11-12H,3-10,17H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid?
(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90655304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).