(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride

C16H24Cl2N4O2 — CID 119860393

IUPAC(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C16H22N4O2.2ClH/c1-9(2)14(17)16(21)18-10-5-6-11-12(8-10)20-15(19-11)13-4-3-7-22-13;;/h5-6,8-9,13-14H,3-4,7,17H2,1-2H3,(H,18,21)(H,19,20);2*1H/t13?,14-;;/m0../s1
InChIKeyAYBPLAKRXDKPIE-HNYZGNTBSA-N
MW375.30 g/mol
LogP3.18
Rot. Bonds4

About (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride

(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride (PubChem CID 119860393) has the molecular formula C16H24Cl2N4O2 and a molecular weight of 375.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
PubChem CID119860393
Molecular FormulaC16H24Cl2N4O2
Molecular Weight375.30 g/mol
Exact Mass374.13
IUPAC Name(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C16H22N4O2.2ClH/c1-9(2)14(17)16(21)18-10-5-6-11-12(8-10)20-15(19-11)13-4-3-7-22-13;;/h5-6,8-9,13-14H,3-4,7,17H2,1-2H3,(H,18,21)(H,19,20);2*1H/t13?,14-;;/m0../s1
InChIKeyAYBPLAKRXDKPIE-HNYZGNTBSA-N
XLogP3.18
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide
CID 119860394
2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]pentanamide;dihydrochloride
CID 119860409
2-amino-2-(oxan-4-yl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride
CID 120798817
2-methyl-3-(methylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 119860398
2-amino-2-(4-methylphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 120669855
(2R)-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-2-ylpropanamide
CID 124506480
(2S)-N-[2-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]-2-thiophen-3-ylpropanamide
CID 95980969
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]piperidine-4-carboxamide;dihydrochloride
CID 119860353
4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
CID 120595805
(2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride
CID 120939827
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1H-pyrrole-2-carboxamide
CID 71936234
2-(cyclopropylmethylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 119860392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride (CID 119860393) is (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride is CC(C)[C@H](N)C(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride?
The InChIKey is AYBPLAKRXDKPIE-HNYZGNTBSA-N. The full InChI is InChI=1S/C16H22N4O2.2ClH/c1-9(2)14(17)16(21)18-10-5-6-11-12(8-10)20-15(19-11)13-4-3-7-22-13;;/h5-6,8-9,13-14H,3-4,7,17H2,1-2H3,(H,18,21)(H,19,20);2*1H/t13?,14-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride?
(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride has a molecular weight of 375.30 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride is sourced from PubChem (CID 119860393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).