acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid

C18H28N2O6 — CID 154911280

IUPACacetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
SMILESCC(=O)O.CC(=O)O.O=C(O)Cc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O2.2C2H4O2/c17-14(18)10-12-2-4-13(5-3-12)11-16-8-1-6-15-7-9-16;2*1-2(3)4/h2-5,15H,1,6-11H2,(H,17,18);2*1H3,(H,3,4)
InChIKeyKDPIJHQQFKHAPU-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.29
Rot. Bonds4

About acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid

acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid (PubChem CID 154911280) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Nameacetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
PubChem CID154911280
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Nameacetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
SMILESCC(=O)O.CC(=O)O.O=C(O)Cc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O2.2C2H4O2/c17-14(18)10-12-2-4-13(5-3-12)11-16-8-1-6-15-7-9-16;2*1-2(3)4/h2-5,15H,1,6-11H2,(H,17,18);2*1H3,(H,3,4)
InChIKeyKDPIJHQQFKHAPU-UHFFFAOYSA-N
XLogP1.29
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
CID 139155101
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide
CID 70834106

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid?
The IUPAC name of acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid (CID 154911280) is acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid.
What is the SMILES notation for acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid?
The canonical SMILES for acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid is CC(=O)O.CC(=O)O.O=C(O)Cc1ccc(CN2CCCNCC2)cc1.
What is the InChIKey of acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid?
The InChIKey is KDPIJHQQFKHAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.2C2H4O2/c17-14(18)10-12-2-4-13(5-3-12)11-16-8-1-6-15-7-9-16;2*1-2(3)4/h2-5,15H,1,6-11H2,(H,17,18);2*1H3,(H,3,4).
What are the key properties of acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid?
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid has a molecular weight of 368.43 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid is sourced from PubChem (CID 154911280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).