tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate

C17H26N4O2 — CID 107247403

IUPACtert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1nc2ccccc2n1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N4O2/c1-12(19-16(22)23-17(2,3)4)10-18-11-15-20-13-8-6-7-9-14(13)21(15)5/h6-9,12,18H,10-11H2,1-5H3,(H,19,22)
InChIKeyMJEFEBGVGDKICZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.58
Rot. Bonds5

About tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate

tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate (PubChem CID 107247403) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate
PubChem CID107247403
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1nc2ccccc2n1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N4O2/c1-12(19-16(22)23-17(2,3)4)10-18-11-15-20-13-8-6-7-9-14(13)21(15)5/h6-9,12,18H,10-11H2,1-5H3,(H,19,22)
InChIKeyMJEFEBGVGDKICZ-UHFFFAOYSA-N
XLogP2.58
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 102696777
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
3-[(1-methylbenzimidazol-2-yl)methylamino]propane-1,2-diol
CID 66176732
N-butan-2-yl-3-[(1-methylbenzimidazol-2-yl)methylamino]propanamide
CID 63002029
2-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethyl]propanamide
CID 62997725
methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
CID 55242093
1-(2,2-dimethylpropyl)-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 110747240
tert-butyl N-[1-[(3-carbazol-9-yl-2-hydroxypropyl)amino]propan-2-yl]carbamate
CID 123173626
2,5-dimethyl-1-[(1-methylbenzimidazol-2-yl)methylamino]hexan-2-ol
CID 111449398
tert-butyl N-[1-[(2-methylpyrimidin-4-yl)methylamino]propan-2-yl]carbamate
CID 107247937
bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate
CID 139151681
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfonylpropan-1-amine
CID 79559017

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate (CID 107247403) is tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate is CC(CNCc1nc2ccccc2n1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate?
The InChIKey is MJEFEBGVGDKICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12(19-16(22)23-17(2,3)4)10-18-11-15-20-13-8-6-7-9-14(13)21(15)5/h6-9,12,18H,10-11H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate?
tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 107247403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).