N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide

C21H36N4O3 — CID 163526789

IUPACN-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide
SMILESCC(O)CN1CCN(CC(=O)NCc2ccccc2)CCN(CC(C)O)CC1
InChIInChI=1S/C21H36N4O3/c1-18(26)15-23-8-9-24(16-19(2)27)11-13-25(12-10-23)17-21(28)22-14-20-6-4-3-5-7-20/h3-7,18-19,26-27H,8-17H2,1-2H3,(H,22,28)
InChIKeyDPLVKXJYIGKFDM-UHFFFAOYSA-N
MW392.54 g/mol
LogP-0.02
Rot. Bonds8

About N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide

N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide (PubChem CID 163526789) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide
PubChem CID163526789
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide
SMILESCC(O)CN1CCN(CC(=O)NCc2ccccc2)CCN(CC(C)O)CC1
InChIInChI=1S/C21H36N4O3/c1-18(26)15-23-8-9-24(16-19(2)27)11-13-25(12-10-23)17-21(28)22-14-20-6-4-3-5-7-20/h3-7,18-19,26-27H,8-17H2,1-2H3,(H,22,28)
InChIKeyDPLVKXJYIGKFDM-UHFFFAOYSA-N
XLogP-0.02
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-benzyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]acetamide
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N-benzyl-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
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2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
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2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
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2-[4-[2-[benzhydryl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-benzylacetamide
CID 55494313
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide (CID 163526789) is N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide is CC(O)CN1CCN(CC(=O)NCc2ccccc2)CCN(CC(C)O)CC1.
What is the InChIKey of N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide?
The InChIKey is DPLVKXJYIGKFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-18(26)15-23-8-9-24(16-19(2)27)11-13-25(12-10-23)17-21(28)22-14-20-6-4-3-5-7-20/h3-7,18-19,26-27H,8-17H2,1-2H3,(H,22,28).
What are the key properties of N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide?
N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide has a molecular weight of 392.54 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide is sourced from PubChem (CID 163526789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).