(2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride

C14H22Cl2N4O — CID 70049399

IUPAC(2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride
SMILESCC[C@H](C)C(NCc1nc2ccccc2[nH]1)C(N)=O.Cl.Cl
InChIInChI=1S/C14H20N4O.2ClH/c1-3-9(2)13(14(15)19)16-8-12-17-10-6-4-5-7-11(10)18-12;;/h4-7,9,13,16H,3,8H2,1-2H3,(H2,15,19)(H,17,18);2*1H/t9-,13?;;/m0../s1
InChIKeyJQGFCNAHHMJRKY-YJDRVXNYSA-N
MW333.26 g/mol
LogP2.40
Rot. Bonds6

About (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride

(2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride (PubChem CID 70049399) has the molecular formula C14H22Cl2N4O and a molecular weight of 333.26 g/mol. Its IUPAC name is (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride
PubChem CID70049399
Molecular FormulaC14H22Cl2N4O
Molecular Weight333.26 g/mol
Exact Mass332.12
IUPAC Name(2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride
SMILESCC[C@H](C)C(NCc1nc2ccccc2[nH]1)C(N)=O.Cl.Cl
InChIInChI=1S/C14H20N4O.2ClH/c1-3-9(2)13(14(15)19)16-8-12-17-10-6-4-5-7-11(10)18-12;;/h4-7,9,13,16H,3,8H2,1-2H3,(H2,15,19)(H,17,18);2*1H/t9-,13?;;/m0../s1
InChIKeyJQGFCNAHHMJRKY-YJDRVXNYSA-N
XLogP2.40
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)propan-2-amine;dihydrochloride
CID 56773634
tert-butyl N-[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 67747066
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
2-methylpropyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 113220506
2-N-(1H-benzimidazol-2-ylmethyl)propane-1,2-diamine
CID 103389827
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
(2S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565252
(2S,3S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565253
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
1-(1H-benzimidazol-2-ylmethyl)-3-propylurea
CID 47120671
3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
CID 113223965

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride?
The IUPAC name of (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride (CID 70049399) is (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride is CC[C@H](C)C(NCc1nc2ccccc2[nH]1)C(N)=O.Cl.Cl.
What is the InChIKey of (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride?
The InChIKey is JQGFCNAHHMJRKY-YJDRVXNYSA-N. The full InChI is InChI=1S/C14H20N4O.2ClH/c1-3-9(2)13(14(15)19)16-8-12-17-10-6-4-5-7-11(10)18-12;;/h4-7,9,13,16H,3,8H2,1-2H3,(H2,15,19)(H,17,18);2*1H/t9-,13?;;/m0../s1.
What are the key properties of (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride?
(2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1H-benzimidazol-2-ylmethylamino)-3-methylpentanamide;dihydrochloride is sourced from PubChem (CID 70049399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).