1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone

C13H26N2O3 — CID 95357999

IUPAC1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C[C@@H](O)COC(C)C)CC1
InChIInChI=1S/C13H26N2O3/c1-11(2)18-10-13(17)9-14-5-4-6-15(8-7-14)12(3)16/h11,13,17H,4-10H2,1-3H3/t13-/m1/s1
InChIKeyMRSLBFVSHWCQAY-CYBMUJFWSA-N
MW258.36 g/mol
LogP0.33
Rot. Bonds5

About 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 95357999) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone
PubChem CID95357999
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C[C@@H](O)COC(C)C)CC1
InChIInChI=1S/C13H26N2O3/c1-11(2)18-10-13(17)9-14-5-4-6-15(8-7-14)12(3)16/h11,13,17H,4-10H2,1-3H3/t13-/m1/s1
InChIKeyMRSLBFVSHWCQAY-CYBMUJFWSA-N
XLogP0.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78820436
1-(4-methyl-1,4-diazepan-1-yl)-3-propan-2-yloxypropan-2-ol
CID 53369436
1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 86763990
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492
2-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 95388910
2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]propanoic acid
CID 63989269
1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
CID 17471466
1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 66221900
1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
CID 115872589
1-propan-2-yloxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 63987410
2-(2-fluorophenyl)-1-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]ethanone
CID 110908152
N-ethyl-2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]acetamide
CID 78849332

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone (CID 95357999) is 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C[C@@H](O)COC(C)C)CC1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is MRSLBFVSHWCQAY-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-11(2)18-10-13(17)9-14-5-4-6-15(8-7-14)12(3)16/h11,13,17H,4-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 258.36 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95357999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).