methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate

C23H35N5O4 — CID 71712464

IUPACmethyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIInChI=1S/C23H35N5O4/c1-15(2)21-25-19-7-5-6-18(20(19)26-21)22(30)24-12-16-8-10-28(11-9-16)14-17(29)13-27(3)23(31)32-4/h5-7,15-17,29H,8-14H2,1-4H3,(H,24,30)(H,25,26)
InChIKeyHKJSZEAARPYKSF-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.19
Rot. Bonds8

About methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate

methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate (PubChem CID 71712464) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate
PubChem CID71712464
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Namemethyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIInChI=1S/C23H35N5O4/c1-15(2)21-25-19-7-5-6-18(20(19)26-21)22(30)24-12-16-8-10-28(11-9-16)14-17(29)13-27(3)23(31)32-4/h5-7,15-17,29H,8-14H2,1-4H3,(H,24,30)(H,25,26)
InChIKeyHKJSZEAARPYKSF-UHFFFAOYSA-N
XLogP2.19
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate?
The IUPAC name of methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate (CID 71712464) is methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate is COC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1.
What is the InChIKey of methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate?
The InChIKey is HKJSZEAARPYKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-15(2)21-25-19-7-5-6-18(20(19)26-21)22(30)24-12-16-8-10-28(11-9-16)14-17(29)13-27(3)23(31)32-4/h5-7,15-17,29H,8-14H2,1-4H3,(H,24,30)(H,25,26).
What are the key properties of methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate?
methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate has a molecular weight of 445.56 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 71712464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).