(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide

C13H18N4O — CID 78968968

IUPAC(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
SMILESCc1nc2ccccc2n1CCNC(=O)[C@H](C)N
InChIInChI=1S/C13H18N4O/c1-9(14)13(18)15-7-8-17-10(2)16-11-5-3-4-6-12(11)17/h3-6,9H,7-8,14H2,1-2H3,(H,15,18)/t9-/m0/s1
InChIKeyBQXXOLKOCCLYNI-VIFPVBQESA-N
MW246.31 g/mol
LogP0.81
Rot. Bonds4

About (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide

(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide (PubChem CID 78968968) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
PubChem CID78968968
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
SMILESCc1nc2ccccc2n1CCNC(=O)[C@H](C)N
InChIInChI=1S/C13H18N4O/c1-9(14)13(18)15-7-8-17-10(2)16-11-5-3-4-6-12(11)17/h3-6,9H,7-8,14H2,1-2H3,(H,15,18)/t9-/m0/s1
InChIKeyBQXXOLKOCCLYNI-VIFPVBQESA-N
XLogP0.81
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pentanamide
CID 61274419
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 61276149
(2R)-2-amino-3,3-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 103929612
2-(aminomethyl)-3-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 65229175
5-amino-2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pentanamide
CID 104684754
1-(3-hydroxybutyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111337075
2-benzylsulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 55775708
N-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51302369
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111454104
3-(ethylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 62839430
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-phenylpropanamide
CID 37210944
(2R)-2-amino-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]propanamide
CID 119866308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide (CID 78968968) is (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide is Cc1nc2ccccc2n1CCNC(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide?
The InChIKey is BQXXOLKOCCLYNI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(14)13(18)15-7-8-17-10(2)16-11-5-3-4-6-12(11)17/h3-6,9H,7-8,14H2,1-2H3,(H,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide?
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide has a molecular weight of 246.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 78968968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).