2-(1,4-diazepan-1-yl)-2-phenylacetic acid

C13H18N2O2 — CID 54890245

IUPAC2-(1,4-diazepan-1-yl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCCNCC1
InChIInChI=1S/C13H18N2O2/c16-13(17)12(11-5-2-1-3-6-11)15-9-4-7-14-8-10-15/h1-3,5-6,12,14H,4,7-10H2,(H,16,17)
InChIKeyMJWRQVVUCAGLDN-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.11
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-phenylacetic acid

2-(1,4-diazepan-1-yl)-2-phenylacetic acid (PubChem CID 54890245) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-phenylacetic acid
PubChem CID54890245
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(1,4-diazepan-1-yl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCCNCC1
InChIInChI=1S/C13H18N2O2/c16-13(17)12(11-5-2-1-3-6-11)15-9-4-7-14-8-10-15/h1-3,5-6,12,14H,4,7-10H2,(H,16,17)
InChIKeyMJWRQVVUCAGLDN-UHFFFAOYSA-N
XLogP1.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
(2R)-2-phenyl-2-piperazin-1-ylacetamide
CID 28805503
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60994386
2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
CID 60994101
2-phenyl-2-piperazin-1-ylacetyl fluoride
CID 90420857
2-(4-bromophenyl)-2-piperazin-1-ylacetic acid
CID 11145832
(2S)-2-piperazin-1-yl-2-pyridin-3-ylacetic acid
CID 93409129
2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 118413005
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 65026467
2-(3-cyclopropylphenyl)-2-piperazin-1-ylacetic acid
CID 79984509

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-phenylacetic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-phenylacetic acid (CID 54890245) is 2-(1,4-diazepan-1-yl)-2-phenylacetic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-phenylacetic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-phenylacetic acid?
The InChIKey is MJWRQVVUCAGLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-13(17)12(11-5-2-1-3-6-11)15-9-4-7-14-8-10-15/h1-3,5-6,12,14H,4,7-10H2,(H,16,17).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-phenylacetic acid?
2-(1,4-diazepan-1-yl)-2-phenylacetic acid has a molecular weight of 234.30 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-phenylacetic acid is sourced from PubChem (CID 54890245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).