(2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide

C17H25ClN4O — CID 86779822

IUPAC(2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NCCc1nc2cc(Cl)ccc2n1C)N(C)C
InChIInChI=1S/C17H25ClN4O/c1-11(2)16(21(3)4)17(23)19-9-8-15-20-13-10-12(18)6-7-14(13)22(15)5/h6-7,10-11,16H,8-9H2,1-5H3,(H,19,23)/t16-/m0/s1
InChIKeyYZSXLIIWSFUBHU-INIZCTEOSA-N
MW336.87 g/mol
LogP2.47
Rot. Bonds6

About (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide

(2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 86779822) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide
PubChem CID86779822
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name(2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NCCc1nc2cc(Cl)ccc2n1C)N(C)C
InChIInChI=1S/C17H25ClN4O/c1-11(2)16(21(3)4)17(23)19-9-8-15-20-13-10-12(18)6-7-14(13)22(15)5/h6-7,10-11,16H,8-9H2,1-5H3,(H,19,23)/t16-/m0/s1
InChIKeyYZSXLIIWSFUBHU-INIZCTEOSA-N
XLogP2.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
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CID 60837982
N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 75425810
2-(5-chloro-1-methylbenzimidazol-2-yl)-N-ethylethanamine
CID 62327428
N-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]propanamide
CID 166226192
2-(5-chloro-1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 71308073
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
CID 119912291
2-amino-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 119882375
N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-2,3-dihydroxy-3-methylbutanamide
CID 154843835
1-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587432
2-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]acetic acid
CID 119906378
1-[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 56814014

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide (CID 86779822) is (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide is CC(C)[C@@H](C(=O)NCCc1nc2cc(Cl)ccc2n1C)N(C)C.
What is the InChIKey of (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide?
The InChIKey is YZSXLIIWSFUBHU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-11(2)16(21(3)4)17(23)19-9-8-15-20-13-10-12(18)6-7-14(13)22(15)5/h6-7,10-11,16H,8-9H2,1-5H3,(H,19,23)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide?
(2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 336.87 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 86779822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).