2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid

C17H23N3O5 — CID 124985735

IUPAC2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
SMILESCC(=O)N1CCN(Cc2ccccc2OCC(=O)O)C[C@@H](C(N)=O)C1
InChIInChI=1S/C17H23N3O5/c1-12(21)20-7-6-19(9-14(10-20)17(18)24)8-13-4-2-3-5-15(13)25-11-16(22)23/h2-5,14H,6-11H2,1H3,(H2,18,24)(H,22,23)/t14-/m1/s1
InChIKeyNTVDQWRTLUPWPM-CQSZACIVSA-N
MW349.39 g/mol
LogP-0.08
Rot. Bonds6

About 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid

2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid (PubChem CID 124985735) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
PubChem CID124985735
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
SMILESCC(=O)N1CCN(Cc2ccccc2OCC(=O)O)C[C@@H](C(N)=O)C1
InChIInChI=1S/C17H23N3O5/c1-12(21)20-7-6-19(9-14(10-20)17(18)24)8-13-4-2-3-5-15(13)25-11-16(22)23/h2-5,14H,6-11H2,1H3,(H2,18,24)(H,22,23)/t14-/m1/s1
InChIKeyNTVDQWRTLUPWPM-CQSZACIVSA-N
XLogP-0.08
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
CID 110098469
1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127245398
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide
CID 125014572
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 70762122
1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide
CID 127245309
2-[2-[[2-(2-methyltetrazol-5-yl)morpholin-4-yl]methyl]phenoxy]acetic acid
CID 157017908
4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 110107410

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid (CID 124985735) is 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid is CC(=O)N1CCN(Cc2ccccc2OCC(=O)O)C[C@@H](C(N)=O)C1.
What is the InChIKey of 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is NTVDQWRTLUPWPM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-12(21)20-7-6-19(9-14(10-20)17(18)24)8-13-4-2-3-5-15(13)25-11-16(22)23/h2-5,14H,6-11H2,1H3,(H2,18,24)(H,22,23)/t14-/m1/s1.
What are the key properties of 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 349.39 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124985735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).