methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C17H21BrN4O3 — CID 123917193

IUPACmethyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)N1CCCCC1c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C17H21BrN4O3/c1-10(19-17(24)25-2)16(23)22-8-4-3-5-14(22)15-20-12-7-6-11(18)9-13(12)21-15/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyWIFGJXARVAWBTP-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.12
Rot. Bonds3

About methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 123917193) has the molecular formula C17H21BrN4O3 and a molecular weight of 409.28 g/mol. Its IUPAC name is methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID123917193
Molecular FormulaC17H21BrN4O3
Molecular Weight409.28 g/mol
Exact Mass408.08
IUPAC Namemethyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)N1CCCCC1c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C17H21BrN4O3/c1-10(19-17(24)25-2)16(23)22-8-4-3-5-14(22)15-20-12-7-6-11(18)9-13(12)21-15/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyWIFGJXARVAWBTP-UHFFFAOYSA-N
XLogP3.12
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 135314789
[(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
CID 66981938
[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
CID 66981891
methyl N-[(2S)-1-[2-[6-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86576711
methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90369906
[1-[(2S)-2-[6-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 135314873
methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67313211
methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66848151
[3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 67608350
methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70666475
methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123243176
carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)
CID 162293907

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 123917193) is methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)N1CCCCC1c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is WIFGJXARVAWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3/c1-10(19-17(24)25-2)16(23)22-8-4-3-5-14(22)15-20-12-7-6-11(18)9-13(12)21-15/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,24)(H,20,21).
What are the key properties of methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 409.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123917193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).