N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide

C34H50N8O2 — CID 16719267

IUPACN-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESCC(=O)NCCN(CC(Cc1ncc[nH]1)Cc1ncc[nH]1)C(=O)c1ccc(CN2CCC3(CCN(CC(C)C)CC3)C2)cc1
InChIInChI=1S/C34H50N8O2/c1-26(2)22-40-16-8-34(9-17-40)10-18-41(25-34)23-28-4-6-30(7-5-28)33(44)42(19-15-35-27(3)43)24-29(20-31-36-11-12-37-31)21-32-38-13-14-39-32/h4-7,11-14,26,29H,8-10,15-25H2,1-3H3,(H,35,43)(H,36,37)(H,38,39)
InChIKeyBXBJIVKWBJGRBT-UHFFFAOYSA-N
MW602.83 g/mol
LogP3.76
Rot. Bonds14

About N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide

N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide (PubChem CID 16719267) has the molecular formula C34H50N8O2 and a molecular weight of 602.83 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
PubChem CID16719267
Molecular FormulaC34H50N8O2
Molecular Weight602.83 g/mol
Exact Mass602.41
IUPAC NameN-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESCC(=O)NCCN(CC(Cc1ncc[nH]1)Cc1ncc[nH]1)C(=O)c1ccc(CN2CCC3(CCN(CC(C)C)CC3)C2)cc1
InChIInChI=1S/C34H50N8O2/c1-26(2)22-40-16-8-34(9-17-40)10-18-41(25-34)23-28-4-6-30(7-5-28)33(44)42(19-15-35-27(3)43)24-29(20-31-36-11-12-37-31)21-32-38-13-14-39-32/h4-7,11-14,26,29H,8-10,15-25H2,1-3H3,(H,35,43)(H,36,37)(H,38,39)
InChIKeyBXBJIVKWBJGRBT-UHFFFAOYSA-N
XLogP3.76
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.83
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide (CID 16719267) is N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide is CC(=O)NCCN(CC(Cc1ncc[nH]1)Cc1ncc[nH]1)C(=O)c1ccc(CN2CCC3(CCN(CC(C)C)CC3)C2)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide?
The InChIKey is BXBJIVKWBJGRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N8O2/c1-26(2)22-40-16-8-34(9-17-40)10-18-41(25-34)23-28-4-6-30(7-5-28)33(44)42(19-15-35-27(3)43)24-29(20-31-36-11-12-37-31)21-32-38-13-14-39-32/h4-7,11-14,26,29H,8-10,15-25H2,1-3H3,(H,35,43)(H,36,37)(H,38,39).
What are the key properties of N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide?
N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide has a molecular weight of 602.83 g/mol, XLogP of 3.76, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-N-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]-4-[[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide is sourced from PubChem (CID 16719267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).