2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid

C16H24N2O3 — CID 60994101

IUPAC2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
SMILESCC(C)Oc1ccc(C(C(=O)O)N2CCCNCC2)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)21-14-6-4-13(5-7-14)15(16(19)20)18-10-3-8-17-9-11-18/h4-7,12,15,17H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyMFCGSVUQJHROGG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.89
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid

2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid (PubChem CID 60994101) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
PubChem CID60994101
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
SMILESCC(C)Oc1ccc(C(C(=O)O)N2CCCNCC2)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)21-14-6-4-13(5-7-14)15(16(19)20)18-10-3-8-17-9-11-18/h4-7,12,15,17H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyMFCGSVUQJHROGG-UHFFFAOYSA-N
XLogP1.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 65026467
2-(4-bromophenyl)-2-piperazin-1-ylacetic acid
CID 11145832
2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 118413005
2-(4-propan-2-yloxyphenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetic acid
CID 46986932
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 46984519
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
1-[(1R)-2-fluoro-1-(4-propan-2-yloxyphenyl)ethyl]piperazine
CID 171182676

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid (CID 60994101) is 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid is CC(C)Oc1ccc(C(C(=O)O)N2CCCNCC2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid?
The InChIKey is MFCGSVUQJHROGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)21-14-6-4-13(5-7-14)15(16(19)20)18-10-3-8-17-9-11-18/h4-7,12,15,17H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid?
2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid has a molecular weight of 292.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid is sourced from PubChem (CID 60994101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).