2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

C20H21BrN2O5 — CID 3307862

IUPAC2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1ccc2ccccc2c1Br)NNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C20H21BrN2O5/c21-18-13-6-2-1-5-12(13)9-10-16(18)28-11-17(24)22-23-19(25)14-7-3-4-8-15(14)20(26)27/h1-2,5-6,9-10,14-15H,3-4,7-8,11H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyMXKVVPYZUJOLRO-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.02
Rot. Bonds5

About 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 3307862) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID3307862
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1ccc2ccccc2c1Br)NNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C20H21BrN2O5/c21-18-13-6-2-1-5-12(13)9-10-16(18)28-11-17(24)22-23-19(25)14-7-3-4-8-15(14)20(26)27/h1-2,5-6,9-10,14-15H,3-4,7-8,11H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyMXKVVPYZUJOLRO-UHFFFAOYSA-N
XLogP3.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839049
trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 1049136
cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 40546144
2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5227187
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-2,2,2-trifluoroacetohydrazide
CID 3955420
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
N-[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508209
N'-(benzenesulfonyl)-2-(1-bromonaphthalen-2-yl)oxyacetohydrazide
CID 3387456
N-[2-(1-bromonaphthalen-2-yl)oxyethyl]cyclopentanamine;oxalic acid
CID 2949268
cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 832598
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 3307862) is 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(COc1ccc2ccccc2c1Br)NNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MXKVVPYZUJOLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c21-18-13-6-2-1-5-12(13)9-10-16(18)28-11-17(24)22-23-19(25)14-7-3-4-8-15(14)20(26)27/h1-2,5-6,9-10,14-15H,3-4,7-8,11H2,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 449.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3307862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).