(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid

C19H28N2O3 — CID 97201917

IUPAC(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
SMILESO=C(O)[C@H](c1cccc(O)c1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C19H28N2O3/c22-17-9-4-6-15(14-17)18(19(23)24)21-11-5-10-20(12-13-21)16-7-2-1-3-8-16/h4,6,9,14,16,18,22H,1-3,5,7-8,10-13H2,(H,23,24)/t18-/m0/s1
InChIKeyGVXIMSKXNGCIGE-SFHVURJKSA-N
MW332.44 g/mol
LogP2.86
Rot. Bonds4

About (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid

(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid (PubChem CID 97201917) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
PubChem CID97201917
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
SMILESO=C(O)[C@H](c1cccc(O)c1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C19H28N2O3/c22-17-9-4-6-15(14-17)18(19(23)24)21-11-5-10-20(12-13-21)16-7-2-1-3-8-16/h4,6,9,14,16,18,22H,1-3,5,7-8,10-13H2,(H,23,24)/t18-/m0/s1
InChIKeyGVXIMSKXNGCIGE-SFHVURJKSA-N
XLogP2.86
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetic acid
CID 72934020
3-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
CID 82979909
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid
CID 79980420
2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
CID 72923444
(2S)-2-(3-hydroxyphenyl)-2-[4-(4-methoxyphenoxy)piperidin-1-yl]acetic acid
CID 97205564
2-phenyl-2-piperidin-1-yl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 46978264
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
CID 59966198
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid
CID 84747211
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylphenyl)acetic acid
CID 166622015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid (CID 97201917) is (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid is O=C(O)[C@H](c1cccc(O)c1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid?
The InChIKey is GVXIMSKXNGCIGE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N2O3/c22-17-9-4-6-15(14-17)18(19(23)24)21-11-5-10-20(12-13-21)16-7-2-1-3-8-16/h4,6,9,14,16,18,22H,1-3,5,7-8,10-13H2,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid?
(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid has a molecular weight of 332.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid is sourced from PubChem (CID 97201917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).