N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

C23H35N5O3 — CID 71712465

IUPACN-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIInChI=1S/C23H35N5O3/c1-15(2)22-25-20-7-5-6-19(21(20)26-22)23(31)24-12-17-8-10-28(11-9-17)14-18(30)13-27(4)16(3)29/h5-7,15,17-18,30H,8-14H2,1-4H3,(H,24,31)(H,25,26)
InChIKeySWAXUQYHWXHRRQ-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.97
Rot. Bonds8

About N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 71712465) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID71712465
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC NameN-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIInChI=1S/C23H35N5O3/c1-15(2)22-25-20-7-5-6-19(21(20)26-22)23(31)24-12-17-8-10-28(11-9-17)14-18(30)13-27(4)16(3)29/h5-7,15,17-18,30H,8-14H2,1-4H3,(H,24,31)(H,25,26)
InChIKeySWAXUQYHWXHRRQ-UHFFFAOYSA-N
XLogP1.97
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (CID 71712465) is N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is CC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1.
What is the InChIKey of N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is SWAXUQYHWXHRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-15(2)22-25-20-7-5-6-19(21(20)26-22)23(31)24-12-17-8-10-28(11-9-17)14-18(30)13-27(4)16(3)29/h5-7,15,17-18,30H,8-14H2,1-4H3,(H,24,31)(H,25,26).
What are the key properties of N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71712465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).