benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate

C25H30N4O3 — CID 42632180

IUPACbenzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCCCC3)cc2[nH]1
InChIInChI=1S/C25H30N4O3/c1-17(2)22(28-25(31)32-16-18-9-5-3-6-10-18)23-26-20-12-11-19(15-21(20)27-23)24(30)29-13-7-4-8-14-29/h3,5-6,9-12,15,17,22H,4,7-8,13-14,16H2,1-2H3,(H,26,27)(H,28,31)/t22-/m0/s1
InChIKeyQOVXMPAMOBDOQI-QFIPXVFZSA-N
MW434.54 g/mol
LogP4.81
Rot. Bonds6

About benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate

benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate (PubChem CID 42632180) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate
PubChem CID42632180
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Namebenzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCCCC3)cc2[nH]1
InChIInChI=1S/C25H30N4O3/c1-17(2)22(28-25(31)32-16-18-9-5-3-6-10-18)23-26-20-12-11-19(15-21(20)27-23)24(30)29-13-7-4-8-14-29/h3,5-6,9-12,15,17,22H,4,7-8,13-14,16H2,1-2H3,(H,26,27)(H,28,31)/t22-/m0/s1
InChIKeyQOVXMPAMOBDOQI-QFIPXVFZSA-N
XLogP4.81
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate (CID 42632180) is benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCCCC3)cc2[nH]1.
What is the InChIKey of benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate?
The InChIKey is QOVXMPAMOBDOQI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17(2)22(28-25(31)32-16-18-9-5-3-6-10-18)23-26-20-12-11-19(15-21(20)27-23)24(30)29-13-7-4-8-14-29/h3,5-6,9-12,15,17,22H,4,7-8,13-14,16H2,1-2H3,(H,26,27)(H,28,31)/t22-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate?
benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate is sourced from PubChem (CID 42632180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).